3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C32H30BrN5O4 — CID 15995441

About 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 15995441) has the molecular formula C32H30BrN5O4 and a molecular weight of 628.53 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 15995441
• Molecular Formula: C32H30BrN5O4
• Molecular Weight: 628.53 g/mol
• Exact Mass: 627.15
• IUPAC Name: 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: COc1ccc(Br)c(C(=O)Nc2cc(C(=O)Nc3cccc(C)n3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C32H30BrN5O4/c1-19-5-3-7-29(34-19)36-31(40)21-9-12-28(26(14-21)35-32(41)24-15-23(42-2)10-11-25(24)33)37-16-20-13-22(18-37)27-6-4-8-30(39)38(27)17-20/h3-12,14-15,20,22H,13,16-18H2,1-2H3,(H,35,41)(H,34,36,40)
• InChIKey: VABMFCPWCOETNZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 15995441) is 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-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-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is COc1ccc(Br)c(C(=O)Nc2cc(C(=O)Nc3cccc(C)n3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is VABMFCPWCOETNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrN5O4/c1-19-5-3-7-29(34-19)36-31(40)21-9-12-28(26(14-21)35-32(41)24-15-23(42-2)10-11-25(24)33)37-16-20-13-22(18-37)27-6-4-8-30(39)38(27)17-20/h3-12,14-15,20,22H,13,16-18H2,1-2H3,(H,35,41)(H,34,36,40).

What are the key properties of 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 628.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 15995441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).