N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C25H23FN6O3 — CID 164809953

About N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 164809953) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 164809953
• Molecular Formula: C25H23FN6O3
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18
• IUPAC Name: N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: [C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)CC(O)(c2ccccc2)C4)ccc1F
• InChI: InChI=1S/C25H23FN6O3/c1-27-21-12-17(8-9-19(21)26)28-24(34)31-11-10-20-18(13-31)22-23(33)30(2)14-25(35,15-32(22)29-20)16-6-4-3-5-7-16/h3-9,12,35H,10-11,13-15H2,2H3,(H,28,34)
• InChIKey: BTFAHUNOASIJRF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 164809953) is N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is [C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)CC(O)(c2ccccc2)C4)ccc1F.

What is the InChIKey of N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is BTFAHUNOASIJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-27-21-12-17(8-9-19(21)26)28-24(34)31-11-10-20-18(13-31)22-23(33)30(2)14-25(35,15-32(22)29-20)16-6-4-3-5-7-16/h3-9,12,35H,10-11,13-15H2,2H3,(H,28,34).

What are the key properties of N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 474.50 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-13-methyl-14-oxo-11-phenyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 164809953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).