(6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C37H36N2O6 — CID 98215107

About (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 98215107) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 98215107
• Molecular Formula: C37H36N2O6
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.26
• IUPAC Name: (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2ccccc2)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C37H36N2O6/c1-42-27-16-14-24(15-17-27)25-19-29-35(31(40)20-25)36(26-21-32(43-2)37(45-4)33(22-26)44-3)39(30-13-9-8-12-28(30)38-29)34(41)18-23-10-6-5-7-11-23/h5-17,21-22,25,36,38H,18-20H2,1-4H3/t25-,36-/m0/s1
• InChIKey: FGNDYZKPCWKGSY-CZTRJMPPSA-N
• XLogP: 6.86
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 98215107) is (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2ccccc2)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is FGNDYZKPCWKGSY-CZTRJMPPSA-N. The full InChI is InChI=1S/C37H36N2O6/c1-42-27-16-14-24(15-17-27)25-19-29-35(31(40)20-25)36(26-21-32(43-2)37(45-4)33(22-26)44-3)39(30-13-9-8-12-28(30)38-29)34(41)18-23-10-6-5-7-11-23/h5-17,21-22,25,36,38H,18-20H2,1-4H3/t25-,36-/m0/s1.

What are the key properties of (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 604.70 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 98215107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).