5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C23H23BrN2O2 — CID 2876985

About 5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2876985) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2876985
• Molecular Formula: C23H23BrN2O2
• Molecular Weight: 439.35 g/mol
• Exact Mass: 438.09
• IUPAC Name: 5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1
• InChI: InChI=1S/C23H23BrN2O2/c1-14(27)26-19-10-5-4-9-17(19)25-18-12-23(2,3)13-20(28)21(18)22(26)15-7-6-8-16(24)11-15/h4-11,22,25H,12-13H2,1-3H3
• InChIKey: UZCIMOZMIPOQJY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.35
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2876985) is 5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1.

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

The InChIKey is UZCIMOZMIPOQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c1-14(27)26-19-10-5-4-9-17(19)25-18-12-23(2,3)13-20(28)21(18)22(26)15-7-6-8-16(24)11-15/h4-11,22,25H,12-13H2,1-3H3.

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

5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 439.35 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2876985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).