(6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H31ClN2O2 — CID 41081018

About (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 41081018) has the molecular formula C31H31ClN2O2 and a molecular weight of 499.05 g/mol. Its IUPAC name is (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 41081018
• Molecular Formula: C31H31ClN2O2
• Molecular Weight: 499.05 g/mol
• Exact Mass: 498.21
• IUPAC Name: (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C31H31ClN2O2/c1-19(35)34-27-12-8-7-11-25(27)33-26-17-21(20-13-15-22(16-14-20)31(2,3)4)18-28(36)29(26)30(34)23-9-5-6-10-24(23)32/h5-16,21,30,33H,17-18H2,1-4H3/t21-,30+/m0/s1
• InChIKey: OTFYOECECXVHGK-URAOTHONSA-N
• XLogP: 7.56
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.05
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 41081018) is (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccccc1Cl.

What is the InChIKey of (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is OTFYOECECXVHGK-URAOTHONSA-N. The full InChI is InChI=1S/C31H31ClN2O2/c1-19(35)34-27-12-8-7-11-25(27)33-26-17-21(20-13-15-22(16-14-20)31(2,3)4)18-28(36)29(26)30(34)23-9-5-6-10-24(23)32/h5-16,21,30,33H,17-18H2,1-4H3/t21-,30+/m0/s1.

What are the key properties of (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 499.05 g/mol, XLogP of 7.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41081018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).