3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide

C25H21F2N3O4 — CID 91228004

About 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide

3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide (PubChem CID 91228004) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide
• PubChem CID: 91228004
• Molecular Formula: C25H21F2N3O4
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.15
• IUPAC Name: 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide
• SMILES: COc1cc(CNC(=O)c2ccc3c(c2)c(O)c(Cc2ccc(F)c(F)c2)c(=O)n3C)ccn1
• InChI: InChI=1S/C25H21F2N3O4/c1-30-21-6-4-16(24(32)29-13-15-7-8-28-22(11-15)34-2)12-17(21)23(31)18(25(30)33)9-14-3-5-19(26)20(27)10-14/h3-8,10-12,31H,9,13H2,1-2H3,(H,29,32)
• InChIKey: NWKLRGHBSVMHOA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide?

The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide (CID 91228004) is 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide.

What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide?

The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide is COc1cc(CNC(=O)c2ccc3c(c2)c(O)c(Cc2ccc(F)c(F)c2)c(=O)n3C)ccn1.

What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide?

The InChIKey is NWKLRGHBSVMHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-30-21-6-4-16(24(32)29-13-15-7-8-28-22(11-15)34-2)12-17(21)23(31)18(25(30)33)9-14-3-5-19(26)20(27)10-14/h3-8,10-12,31H,9,13H2,1-2H3,(H,29,32).

What are the key properties of 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide?

3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide is sourced from PubChem (CID 91228004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).