4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C27H24FN7O2 — CID 153472731

About 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 153472731) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 153472731
• Molecular Formula: C27H24FN7O2
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.20
• IUPAC Name: 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccon3)C[C@@H]1C)c(C#N)c(=O)n2C
• InChI: InChI=1S/C27H24FN7O2/c1-16-15-35(26-20(13-29)27(36)33(4)22-9-10-23(30-3)31-24(22)26)17(2)14-34(16)25(21-11-12-37-32-21)18-5-7-19(28)8-6-18/h5-12,16-17,25H,14-15H2,1-2,4H3/t16-,17+,25?/m1/s1
• InChIKey: RUSZAJPSVUNVTQ-VRBVYGAASA-N
• XLogP: 4.17
• TPSA: 95.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 153472731) is 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccon3)C[C@@H]1C)c(C#N)c(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is RUSZAJPSVUNVTQ-VRBVYGAASA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-16-15-35(26-20(13-29)27(36)33(4)22-9-10-23(30-3)31-24(22)26)17(2)14-34(16)25(21-11-12-37-32-21)18-5-7-19(28)8-6-18/h5-12,16-17,25H,14-15H2,1-2,4H3/t16-,17+,25?/m1/s1.

What are the key properties of 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 497.53 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 153472731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).