N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide

C23H23ClN4O3 — CID 20873183

About N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide

N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide (PubChem CID 20873183) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide.

Molecular Properties

• Compound Name: N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
• PubChem CID: 20873183
• Molecular Formula: C23H23ClN4O3
• Molecular Weight: 438.92 g/mol
• Exact Mass: 438.15
• IUPAC Name: N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
• SMILES: Cc1ccc(Cl)cc1N(C)C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
• InChI: InChI=1S/C23H23ClN4O3/c1-14-7-8-15(24)12-19(14)27(2)23(31)21(29)25-16-9-10-18-17(13-16)22(30)28-11-5-3-4-6-20(28)26-18/h7-10,12-13H,3-6,11H2,1-2H3,(H,25,29)
• InChIKey: XMAYJBQTQVHDLA-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.92
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?

The IUPAC name of N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide (CID 20873183) is N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide.

What is the SMILES notation for N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?

The canonical SMILES for N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide is Cc1ccc(Cl)cc1N(C)C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3.

What is the InChIKey of N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?

The InChIKey is XMAYJBQTQVHDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-14-7-8-15(24)12-19(14)27(2)23(31)21(29)25-16-9-10-18-17(13-16)22(30)28-11-5-3-4-6-20(28)26-18/h7-10,12-13H,3-6,11H2,1-2H3,(H,25,29).

What are the key properties of N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?

N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide has a molecular weight of 438.92 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide is sourced from PubChem (CID 20873183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).