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

C23H22ClFN2O2 — CID 2879275

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

5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2879275) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2879275
• Molecular Formula: C23H22ClFN2O2
• Molecular Weight: 412.89 g/mol
• Exact Mass: 412.14
• IUPAC Name: 5-acetyl-6-(2-chloro-6-fluorophenyl)-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)C1c1c(F)cccc1Cl
• InChI: InChI=1S/C23H22ClFN2O2/c1-13(28)27-18-10-5-4-9-16(18)26-17-11-23(2,3)12-19(29)21(17)22(27)20-14(24)7-6-8-15(20)25/h4-10,22,26H,11-12H2,1-3H3
• InChIKey: LXGUAURZSOAXTQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.89
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2879275) is 5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 5-acetyl-6-(2-chloro-6-fluorophenyl)-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)C1c1c(F)cccc1Cl.

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

The InChIKey is LXGUAURZSOAXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-13(28)27-18-10-5-4-9-16(18)26-17-11-23(2,3)12-19(29)21(17)22(27)20-14(24)7-6-8-15(20)25/h4-10,22,26H,11-12H2,1-3H3.

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

5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 412.89 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2879275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).