Molecules/(3aR,11aS)-6,10-dimethyl-1-(6-methyl-4-(trifluoromethyl)pyridin-2-yl)-5-(2-(4-methylpiperazin-1-yl)ethyl)-1,3a,4,5,10,11a-hexahydro-2H-benzo[b]pyrrolo[2,3-f][1,4]diazocine-2,11(3H)-dione
(3aR,11aS)-6,10-dimethyl-1-(6-methyl-4-(trifluoromethyl)pyridin-2-yl)-5-(2-(4-methylpiperazin-1-yl)ethyl)-1,3a,4,5,10,11a-hexahydro-2H-benzo[b]pyrrolo[2,3-f][1,4]diazocine-2,11(3H)-dione
(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
Molecular Identity
(3aR,11aS)-6,10-dimethyl-1-(6-methyl-4-(trifluoromethyl)pyridin-2-yl)-5-(2-(4-methylpiperazin-1-yl)ethyl)-1,3a,4,5,10,11a-hexahydro-2H-benzo[b]pyrrolo[2,3-f][1,4]diazocine-2,11(3H)-dione
(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
PubChem CID: 170261529
2D Structure
Properties
C28H35F3N6O2
Molecular Formula
544.60
Molecular Weight
g/mol
544.2774
Exact Mass
Da
3
XLogP
Drug-like (Lipinski: < 5)
63.2
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
9
H-Bond Acceptors
897
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2C(=CC=C1)N(C(=O)C3C(CC(=O)N3C4=NC(=CC(=C4)C(F)(F)F)C)CN2CCN5CCN(CC5)C)CIsomeric SMILES
SMILES: CC1=C2C(=CC=C1)N(C(=O)[C@@H]3[C@H](CC(=O)N3C4=NC(=CC(=C4)C(F)(F)F)C)CN2CCN5CCN(CC5)C)CSynonyms(15)
Pol|E-IN-7(3aR,11aS)-6,10-dimethyl-1-(6-methyl-4-(trifluoromethyl)pyridin-2-yl)-5-(2-(4-methylpiperazin-1-yl)ethyl)-1,3a,4,5,10,11a-hexahydro-2H-benzo[b]pyrrolo[2,3-f][1,4]diazocine-2,11(3H)-dione2923356-52-7orb2945952SCHEMBL26444358ART6043BDBM708819ART-6043EX-A16349NSC856500NSC-856500US20240425511, Example 1YH206017HY-153755T204135
Data from PubChem (NCBI)
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Molecular Structure
(3aR,11aS)-6,10-dimethyl-1-(6-methyl-4-(trifluoromethyl)pyridin-2-yl)-5-(2-(4-methylpiperazin-1-yl)ethyl)-1,3a,4,5,10,11a-hexahydro-2H-benzo[b]pyrrolo[2,3-f][1,4]diazocine-2,11(3H)-dione
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Drug Network
Trials and conditions connected to (3aR,11aS)-6,10-dimethyl-1-(6-methyl-4-(trifluoromethyl)pyridin-2-yl)-5-(2-(4-methylpiperazin-1-yl)ethyl)-1,3a,4,5,10,11a-hexahydro-2H-benzo[b]pyrrolo[2,3-f][1,4]diazocine-2,11(3H)-dione
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