Molecules/1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
Molecular Identity
1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
PubChem CID: 169488820
2D Structure
Properties
C29H30ClF4N7O3
Molecular Formula
636.00
Molecular Weight
g/mol
635.2035
Exact Mass
Da
4.7
XLogP
Drug-like (Lipinski: < 5)
110
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
13
H-Bond Acceptors
1060
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC(=NC(=C1C(F)(F)F)C2=CC3=C4C(=C2Cl)OCC5CN(CCN5C4=NC(=N3)OCC6CC(CN6C)F)C(=O)C=C)NIsomeric SMILES
SMILES: CC1=CC(=NC(=C1C(F)(F)F)C2=CC3=C4C(=C2Cl)OC[C@@H]5CN(CCN5C4=NC(=N3)OC[C@@H]6C[C@H](CN6C)F)C(=O)C=C)NSynonyms(3)
1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-onePZUIHLNTKXTHSI-IKGGRYGDSA-NXOI
Data from PubChem (NCBI)
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Molecular Structure
1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
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Drug Network
Trials and conditions connected to 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
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