(1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C25H22F2N4O3 — CID 162812434

About (1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 162812434) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is (1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 162812434
• Molecular Formula: C25H22F2N4O3
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.17
• IUPAC Name: (1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1)c1ccc(F)cc1
• InChI: InChI=1S/C25H22F2N4O3/c26-18-3-1-16(2-4-18)23(32)29-21-9-10-22-17-11-15(13-31(22)24(21)33)12-30(14-17)25(34)28-20-7-5-19(27)6-8-20/h1-10,15,17H,11-14H2,(H,28,34)(H,29,32)/t15-,17-/m1/s1
• InChIKey: SZTZKRJFPVBDIR-NVXWUHKLSA-N
• XLogP: 4.03
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 162812434) is (1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

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

The canonical SMILES for (1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1)c1ccc(F)cc1.

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

The InChIKey is SZTZKRJFPVBDIR-NVXWUHKLSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c26-18-3-1-16(2-4-18)23(32)29-21-9-10-22-17-11-15(13-31(22)24(21)33)12-30(14-17)25(34)28-20-7-5-19(27)6-8-20/h1-10,15,17H,11-14H2,(H,28,34)(H,29,32)/t15-,17-/m1/s1.

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

(1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 162812434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).