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

C24H24FN5O2 — CID 162813210

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

(1R,9S)-N-(4-fluorophenyl)-6-oxo-5-(pyridin-2-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 162813210) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (1R,9S)-N-(4-fluorophenyl)-6-oxo-5-(pyridin-2-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-N-(4-fluorophenyl)-6-oxo-5-(pyridin-2-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 162813210
• Molecular Formula: C24H24FN5O2
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.19
• IUPAC Name: (1R,9S)-N-(4-fluorophenyl)-6-oxo-5-(pyridin-2-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)N1C[C@H]2C[C@H](C1)c1ccc(NCc3ccccn3)c(=O)n1C2
• InChI: InChI=1S/C24H24FN5O2/c25-18-4-6-19(7-5-18)28-24(32)29-13-16-11-17(15-29)22-9-8-21(23(31)30(22)14-16)27-12-20-3-1-2-10-26-20/h1-10,16-17,27H,11-15H2,(H,28,32)/t16-,17-/m1/s1
• InChIKey: OAMDBMQJEDTQBH-IAGOWNOFSA-N
• XLogP: 3.65
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-N-(4-fluorophenyl)-6-oxo-5-(pyridin-2-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 162813210) is (1R,9S)-N-(4-fluorophenyl)-6-oxo-5-(pyridin-2-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

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

The canonical SMILES for (1R,9S)-N-(4-fluorophenyl)-6-oxo-5-(pyridin-2-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(Nc1ccc(F)cc1)N1C[C@H]2C[C@H](C1)c1ccc(NCc3ccccn3)c(=O)n1C2.

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

The InChIKey is OAMDBMQJEDTQBH-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-18-4-6-19(7-5-18)28-24(32)29-13-16-11-17(15-29)22-9-8-21(23(31)30(22)14-16)27-12-20-3-1-2-10-26-20/h1-10,16-17,27H,11-15H2,(H,28,32)/t16-,17-/m1/s1.

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

(1R,9S)-N-(4-fluorophenyl)-6-oxo-5-(pyridin-2-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-(4-fluorophenyl)-6-oxo-5-(pyridin-2-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 162813210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).