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

C26H23BrN2O2 — CID 984335

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

(6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 984335) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is (6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 984335
• Molecular Formula: C26H23BrN2O2
• Molecular Weight: 475.39 g/mol
• Exact Mass: 474.09
• IUPAC Name: (6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-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]3c2cccc(Br)c2)cc1
• InChI: InChI=1S/C26H23BrN2O2/c1-31-20-11-9-16(10-12-20)18-14-23-25(24(30)15-18)26(17-5-4-6-19(27)13-17)29-22-8-3-2-7-21(22)28-23/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26-/m0/s1
• InChIKey: JKVBIGNBJCPDMO-QYBDOPJKSA-N
• XLogP: 6.44
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.39
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 984335) is (6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-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]3c2cccc(Br)c2)cc1.

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

The InChIKey is JKVBIGNBJCPDMO-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H23BrN2O2/c1-31-20-11-9-16(10-12-20)18-14-23-25(24(30)15-18)26(17-5-4-6-19(27)13-17)29-22-8-3-2-7-21(22)28-23/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26-/m0/s1.

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

(6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 475.39 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 984335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).