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

C24H22FN5O3 — CID 7155616

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

(1R,9R)-N-(4-fluorophenyl)-6-oxo-5-(pyridine-4-carbonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 7155616) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is (1R,9R)-N-(4-fluorophenyl)-6-oxo-5-(pyridine-4-carbonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9R)-N-(4-fluorophenyl)-6-oxo-5-(pyridine-4-carbonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 7155616
• Molecular Formula: C24H22FN5O3
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.17
• IUPAC Name: (1R,9R)-N-(4-fluorophenyl)-6-oxo-5-(pyridine-4-carbonylamino)-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)c1ccncc1
• InChI: InChI=1S/C24H22FN5O3/c25-18-1-3-19(4-2-18)27-24(33)29-12-15-11-17(14-29)21-6-5-20(23(32)30(21)13-15)28-22(31)16-7-9-26-10-8-16/h1-10,15,17H,11-14H2,(H,27,33)(H,28,31)/t15-,17+/m0/s1
• InChIKey: XALBZMWVKRQUGJ-DOTOQJQBSA-N
• XLogP: 3.29
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9R)-N-(4-fluorophenyl)-6-oxo-5-(pyridine-4-carbonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 7155616) is (1R,9R)-N-(4-fluorophenyl)-6-oxo-5-(pyridine-4-carbonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

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

The canonical SMILES for (1R,9R)-N-(4-fluorophenyl)-6-oxo-5-(pyridine-4-carbonylamino)-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)c1ccncc1.

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

The InChIKey is XALBZMWVKRQUGJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H22FN5O3/c25-18-1-3-19(4-2-18)27-24(33)29-12-15-11-17(14-29)21-6-5-20(23(32)30(21)13-15)28-22(31)16-7-9-26-10-8-16/h1-10,15,17H,11-14H2,(H,27,33)(H,28,31)/t15-,17+/m0/s1.

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

(1R,9R)-N-(4-fluorophenyl)-6-oxo-5-(pyridine-4-carbonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-N-(4-fluorophenyl)-6-oxo-5-(pyridine-4-carbonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 7155616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).