3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid

C26H22FN3O5 — CID 7142750

About 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid

3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid (PubChem CID 7142750) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
• PubChem CID: 7142750
• Molecular Formula: C26H22FN3O5
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.15
• IUPAC Name: 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
• SMILES: O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(F)cc4)c(=O)n2C3)c1
• InChI: InChI=1S/C26H22FN3O5/c27-20-6-4-16(5-7-20)23(31)28-21-8-9-22-19-10-15(13-30(22)25(21)33)12-29(14-19)24(32)17-2-1-3-18(11-17)26(34)35/h1-9,11,15,19H,10,12-14H2,(H,28,31)(H,34,35)/t15-,19+/m0/s1
• InChIKey: PTUUEEIXRVQUDE-HNAYVOBHSA-N
• XLogP: 3.20
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

The IUPAC name of 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid (CID 7142750) is 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid.

What is the SMILES notation for 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

The canonical SMILES for 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(F)cc4)c(=O)n2C3)c1.

What is the InChIKey of 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

The InChIKey is PTUUEEIXRVQUDE-HNAYVOBHSA-N. The full InChI is InChI=1S/C26H22FN3O5/c27-20-6-4-16(5-7-20)23(31)28-21-8-9-22-19-10-15(13-30(22)25(21)33)12-29(14-19)24(32)17-2-1-3-18(11-17)26(34)35/h1-9,11,15,19H,10,12-14H2,(H,28,31)(H,34,35)/t15-,19+/m0/s1.

What are the key properties of 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid has a molecular weight of 475.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid is sourced from PubChem (CID 7142750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).