1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one

C25H23FN4O3 — CID 76705799

About 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one

1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one (PubChem CID 76705799) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
• PubChem CID: 76705799
• Molecular Formula: C25H23FN4O3
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.18
• IUPAC Name: 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
• SMILES: COc1cc(C(=NO)c2cccn(C(C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H23FN4O3/c1-16-14-29(15-27-16)22-11-8-19(13-23(22)33-3)24(28-32)21-5-4-12-30(25(21)31)17(2)18-6-9-20(26)10-7-18/h4-15,17,32H,1-3H3
• InChIKey: NIZCBPZYCRPEMD-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 81.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one?

The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one (CID 76705799) is 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one.

What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one?

The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one is COc1cc(C(=NO)c2cccn(C(C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one?

The InChIKey is NIZCBPZYCRPEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-16-14-29(15-27-16)22-11-8-19(13-23(22)33-3)24(28-32)21-5-4-12-30(25(21)31)17(2)18-6-9-20(26)10-7-18/h4-15,17,32H,1-3H3.

What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one?

1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one has a molecular weight of 446.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one is sourced from PubChem (CID 76705799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).