[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone

C32H33ClN4O3 — CID 123907985

About [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone

[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone (PubChem CID 123907985) has the molecular formula C32H33ClN4O3 and a molecular weight of 557.09 g/mol. Its IUPAC name is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
• PubChem CID: 123907985
• Molecular Formula: C32H33ClN4O3
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.22
• IUPAC Name: [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
• SMILES: COc1cccc(-c2cccc(C(=O)N3CCN(C(=O)C4=NCCC(c5cccc(Cl)c5)=CN4)C(C)(C)C3)c2)c1
• InChI: InChI=1S/C32H33ClN4O3/c1-32(2)21-36(30(38)25-10-4-7-22(17-25)24-9-6-12-28(19-24)40-3)15-16-37(32)31(39)29-34-14-13-26(20-35-29)23-8-5-11-27(33)18-23/h4-12,17-20H,13-16,21H2,1-3H3,(H,34,35)
• InChIKey: LRRCAEXHODPDIC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone?

The IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone (CID 123907985) is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone.

What is the SMILES notation for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone?

The canonical SMILES for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone is COc1cccc(-c2cccc(C(=O)N3CCN(C(=O)C4=NCCC(c5cccc(Cl)c5)=CN4)C(C)(C)C3)c2)c1.

What is the InChIKey of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone?

The InChIKey is LRRCAEXHODPDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O3/c1-32(2)21-36(30(38)25-10-4-7-22(17-25)24-9-6-12-28(19-24)40-3)15-16-37(32)31(39)29-34-14-13-26(20-35-29)23-8-5-11-27(33)18-23/h4-12,17-20H,13-16,21H2,1-3H3,(H,34,35).

What are the key properties of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone?

[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone has a molecular weight of 557.09 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 123907985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).