(6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H25BrN2O3 — CID 1051073

About (6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1051073) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is (6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1051073
• Molecular Formula: C27H25BrN2O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: (6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Br)c1O
• InChI: InChI=1S/C27H25BrN2O3/c1-15-7-9-16(10-8-15)17-12-22-25(23(31)13-17)26(30-21-6-4-3-5-20(21)29-22)18-11-19(28)27(32)24(14-18)33-2/h3-11,14,17,26,29-30,32H,12-13H2,1-2H3/t17-,26-/m0/s1
• InChIKey: PACIYGJOGWLZGY-QLXKLKPCSA-N
• XLogP: 6.45
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1051073) is (6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Br)c1O.

What is the InChIKey of (6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is PACIYGJOGWLZGY-QLXKLKPCSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-15-7-9-16(10-8-15)17-12-22-25(23(31)13-17)26(30-21-6-4-3-5-20(21)29-22)18-11-19(28)27(32)24(14-18)33-2/h3-11,14,17,26,29-30,32H,12-13H2,1-2H3/t17-,26-/m0/s1.

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

(6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 505.41 g/mol, XLogP of 6.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1051073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).