(6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H25F3N2O4 — CID 7093594

About (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7093594) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 7093594
• Molecular Formula: C28H25F3N2O4
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.18
• IUPAC Name: (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC
• InChI: InChI=1S/C28H25F3N2O4/c1-35-24-12-9-17(15-25(24)36-2)18-13-22-26(23(34)14-18)27(33-21-6-4-3-5-20(21)32-22)16-7-10-19(11-8-16)37-28(29,30)31/h3-12,15,18,27,32-33H,13-14H2,1-2H3/t18-,27-/m0/s1
• InChIKey: ALCGKBUQGAOIMO-MYUZEXMDSA-N
• XLogP: 6.58
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7093594) is (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC.

What is the InChIKey of (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is ALCGKBUQGAOIMO-MYUZEXMDSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-35-24-12-9-17(15-25(24)36-2)18-13-22-26(23(34)14-18)27(33-21-6-4-3-5-20(21)32-22)16-7-10-19(11-8-16)37-28(29,30)31/h3-12,15,18,27,32-33H,13-14H2,1-2H3/t18-,27-/m0/s1.

What are the key properties of (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 510.51 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7093594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).