2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene

C33H32ClN3O3 — CID 69207492

About 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene

2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 69207492) has the molecular formula C33H32ClN3O3 and a molecular weight of 554.09 g/mol. Its IUPAC name is 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

• Compound Name: 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene
• PubChem CID: 69207492
• Molecular Formula: C33H32ClN3O3
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.21
• IUPAC Name: 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene
• SMILES: CC(=O)C1(c2cccc(Cl)c2)NC(C)CCN(C(Cc2cccc3ccccc23)C(N)=O)C1=O.c1cc2ccc1-2
• InChI: InChI=1S/C27H28ClN3O3.C6H4/c1-17-13-14-31(26(34)27(30-17,18(2)32)21-10-6-11-22(28)16-21)24(25(29)33)15-20-9-5-8-19-7-3-4-12-23(19)20;1-2-6-4-3-5(1)6/h3-12,16-17,24,30H,13-15H2,1-2H3,(H2,29,33);1-4H
• InChIKey: JPJJCOWKNODPOZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene?

The IUPAC name of 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene (CID 69207492) is 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene.

What is the SMILES notation for 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene?

The canonical SMILES for 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene is CC(=O)C1(c2cccc(Cl)c2)NC(C)CCN(C(Cc2cccc3ccccc23)C(N)=O)C1=O.c1cc2ccc1-2.

What is the InChIKey of 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene?

The InChIKey is JPJJCOWKNODPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3.C6H4/c1-17-13-14-31(26(34)27(30-17,18(2)32)21-10-6-11-22(28)16-21)24(25(29)33)15-20-9-5-8-19-7-3-4-12-23(19)20;1-2-6-4-3-5(1)6/h3-12,16-17,24,30H,13-15H2,1-2H3,(H2,29,33);1-4H.

What are the key properties of 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene?

2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 554.09 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;bicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 69207492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).