3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C33H31ClN4O4 — CID 4227568

About 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 4227568) has the molecular formula C33H31ClN4O4 and a molecular weight of 583.09 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 4227568
• Molecular Formula: C33H31ClN4O4
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.20
• IUPAC Name: 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccccc3Cl)c2)cc1
• InChI: InChI=1S/C33H31ClN4O4/c1-2-42-25-13-11-24(12-14-25)35-32(40)22-10-15-30(28(17-22)36-33(41)26-6-3-4-7-27(26)34)37-18-21-16-23(20-37)29-8-5-9-31(39)38(29)19-21/h3-15,17,21,23H,2,16,18-20H2,1H3,(H,35,40)(H,36,41)
• InChIKey: HHWLUOKNMOXBOE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 4227568) is 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccccc3Cl)c2)cc1.

What is the InChIKey of 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is HHWLUOKNMOXBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O4/c1-2-42-25-13-11-24(12-14-25)35-32(40)22-10-15-30(28(17-22)36-33(41)26-6-3-4-7-27(26)34)37-18-21-16-23(20-37)29-8-5-9-31(39)38(29)19-21/h3-15,17,21,23H,2,16,18-20H2,1H3,(H,35,40)(H,36,41).

What are the key properties of 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 583.09 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorobenzoyl)amino]-N-(4-ethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 4227568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).