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

C32H34N2O5 — CID 1336523

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

(6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1336523) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is (6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1336523
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: (6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C32H34N2O5/c1-6-29(36)34-25-10-8-7-9-23(25)33-24-15-21(22-17-27(37-3)32(39-5)28(18-22)38-4)16-26(35)30(24)31(34)20-13-11-19(2)12-14-20/h7-14,17-18,21,31,33H,6,15-16H2,1-5H3/t21-,31+/m1/s1
• InChIKey: KNYOBDIQBQFVLJ-UKPGIYTDSA-N
• XLogP: 6.33
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1336523) is (6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1.

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

The InChIKey is KNYOBDIQBQFVLJ-UKPGIYTDSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-6-29(36)34-25-10-8-7-9-23(25)33-24-15-21(22-17-27(37-3)32(39-5)28(18-22)38-4)16-26(35)30(24)31(34)20-13-11-19(2)12-14-20/h7-14,17-18,21,31,33H,6,15-16H2,1-5H3/t21-,31+/m1/s1.

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

(6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 526.63 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1336523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).