3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

C34H33FN4O6 — CID 98350979

About 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 98350979) has the molecular formula C34H33FN4O6 and a molecular weight of 612.66 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
• PubChem CID: 98350979
• Molecular Formula: C34H33FN4O6
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.24
• IUPAC Name: 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
• SMILES: COc1cc(NC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(NC(=O)c3ccc(F)cc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C34H33FN4O6/c1-43-29-15-25(16-30(44-2)32(29)45-3)36-34(42)22-9-12-28(26(14-22)37-33(41)21-7-10-24(35)11-8-21)38-17-20-13-23(19-38)27-5-4-6-31(40)39(27)18-20/h4-12,14-16,20,23H,13,17-19H2,1-3H3,(H,36,42)(H,37,41)/t20-,23+/m1/s1
• InChIKey: MCOIZPDAGXGTGY-OFNKIYASSA-N
• XLogP: 5.14
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?

The IUPAC name of 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (CID 98350979) is 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.

What is the SMILES notation for 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?

The canonical SMILES for 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(NC(=O)c3ccc(F)cc3)c2)cc(OC)c1OC.

What is the InChIKey of 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?

The InChIKey is MCOIZPDAGXGTGY-OFNKIYASSA-N. The full InChI is InChI=1S/C34H33FN4O6/c1-43-29-15-25(16-30(44-2)32(29)45-3)36-34(42)22-9-12-28(26(14-22)37-33(41)21-7-10-24(35)11-8-21)38-17-20-13-23(19-38)27-5-4-6-31(40)39(27)18-20/h4-12,14-16,20,23H,13,17-19H2,1-3H3,(H,36,42)(H,37,41)/t20-,23+/m1/s1.

What are the key properties of 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?

3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 612.66 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 98350979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).