6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol

C23H27ClN2O2 — CID 75176321

About 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol

6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol (PubChem CID 75176321) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
• PubChem CID: 75176321
• Molecular Formula: C23H27ClN2O2
• Molecular Weight: 398.93 g/mol
• Exact Mass: 398.18
• IUPAC Name: 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(Cl)cc1.CCO
• InChI: InChI=1S/C21H21ClN2O.C2H6O/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(22)10-8-13)24-16-6-4-3-5-15(16)23-17;1-2-3/h3-10,20,23-24H,11-12H2,1-2H3;3H,2H2,1H3
• InChIKey: DUQKLAXYLYNBFW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.93
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol?

The IUPAC name of 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol (CID 75176321) is 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol.

What is the SMILES notation for 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol?

The canonical SMILES for 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(Cl)cc1.CCO.

What is the InChIKey of 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol?

The InChIKey is DUQKLAXYLYNBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O.C2H6O/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(22)10-8-13)24-16-6-4-3-5-15(16)23-17;1-2-3/h3-10,20,23-24H,11-12H2,1-2H3;3H,2H2,1H3.

What are the key properties of 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol?

6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol has a molecular weight of 398.93 g/mol, XLogP of 5.56, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol is sourced from PubChem (CID 75176321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).