6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C24H25ClN2O2 — CID 3522063

About 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3522063) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3522063
• Molecular Formula: C24H25ClN2O2
• Molecular Weight: 408.93 g/mol
• Exact Mass: 408.16
• IUPAC Name: 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl
• InChI: InChI=1S/C24H25ClN2O2/c1-4-21(29)27-19-12-8-7-11-17(19)26-18-13-24(2,3)14-20(28)22(18)23(27)15-9-5-6-10-16(15)25/h5-12,23,26H,4,13-14H2,1-3H3
• InChIKey: FUHXBCCVSLSSJB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.93
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3522063) is 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl.

What is the InChIKey of 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is FUHXBCCVSLSSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-4-21(29)27-19-12-8-7-11-17(19)26-18-13-24(2,3)14-20(28)22(18)23(27)15-9-5-6-10-16(15)25/h5-12,23,26H,4,13-14H2,1-3H3.

What are the key properties of 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 408.93 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3522063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).