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

C31H26BrFN4O3 — CID 46371097

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

3-[(2-bromobenzoyl)amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 46371097) has the molecular formula C31H26BrFN4O3 and a molecular weight of 601.48 g/mol. Its IUPAC name is 3-[(2-bromobenzoyl)amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(2-bromobenzoyl)amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 46371097
• Molecular Formula: C31H26BrFN4O3
• Molecular Weight: 601.48 g/mol
• Exact Mass: 600.12
• IUPAC Name: 3-[(2-bromobenzoyl)amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: O=C(Nc1ccccc1F)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccccc2Br)c1
• InChI: InChI=1S/C31H26BrFN4O3/c32-23-7-2-1-6-22(23)31(40)35-26-15-20(30(39)34-25-9-4-3-8-24(25)33)12-13-28(26)36-16-19-14-21(18-36)27-10-5-11-29(38)37(27)17-19/h1-13,15,19,21H,14,16-18H2,(H,34,39)(H,35,40)
• InChIKey: SYTOJLWTSKACCA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(2-bromobenzoyl)amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 46371097) is 3-[(2-bromobenzoyl)amino]-N-(2-fluorophenyl)-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-bromobenzoyl)amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[(2-bromobenzoyl)amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is O=C(Nc1ccccc1F)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccccc2Br)c1.

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

The InChIKey is SYTOJLWTSKACCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrFN4O3/c32-23-7-2-1-6-22(23)31(40)35-26-15-20(30(39)34-25-9-4-3-8-24(25)33)12-13-28(26)36-16-19-14-21(18-36)27-10-5-11-29(38)37(27)17-19/h1-13,15,19,21H,14,16-18H2,(H,34,39)(H,35,40).

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

3-[(2-bromobenzoyl)amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 601.48 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromobenzoyl)amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 46371097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).