N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C33H31FN4O3 — CID 98350664

About N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 98350664) has the molecular formula C33H31FN4O3 and a molecular weight of 550.63 g/mol. Its IUPAC name is N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• PubChem CID: 98350664
• Molecular Formula: C33H31FN4O3
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.24
• IUPAC Name: N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• SMILES: CN(Cc1ccccc1)C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(F)cc2)c1
• InChI: InChI=1S/C33H31FN4O3/c1-36(18-22-6-3-2-4-7-22)33(41)25-12-15-30(28(17-25)35-32(40)24-10-13-27(34)14-11-24)37-19-23-16-26(21-37)29-8-5-9-31(39)38(29)20-23/h2-15,17,23,26H,16,18-21H2,1H3,(H,35,40)/t23-,26+/m1/s1
• InChIKey: NNDMZESNVLTWET-BVAGGSTKSA-N
• XLogP: 5.14
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The IUPAC name of N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 98350664) is N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

What is the SMILES notation for N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The canonical SMILES for N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is CN(Cc1ccccc1)C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(F)cc2)c1.

What is the InChIKey of N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The InChIKey is NNDMZESNVLTWET-BVAGGSTKSA-N. The full InChI is InChI=1S/C33H31FN4O3/c1-36(18-22-6-3-2-4-7-22)33(41)25-12-15-30(28(17-25)35-32(40)24-10-13-27(34)14-11-24)37-19-23-16-26(21-37)29-8-5-9-31(39)38(29)20-23/h2-15,17,23,26H,16,18-21H2,1H3,(H,35,40)/t23-,26+/m1/s1.

What are the key properties of N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 550.63 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 98350664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).