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

C27H27FN6O2 — CID 153269887

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

4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153269887) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 153269887
• Molecular Formula: C27H27FN6O2
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.22
• IUPAC Name: 4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3cc(C)on3)C[C@@H]1C)cc(=O)n2C
• InChI: InChI=1S/C27H27FN6O2/c1-16-15-34(27(21-12-18(3)36-31-21)19-6-8-20(28)9-7-19)17(2)14-33(16)23-13-25(35)32(5)22-10-11-24(29-4)30-26(22)23/h6-13,16-17,27H,14-15H2,1-3,5H3/t16-,17+,27?/m0/s1
• InChIKey: WWXNJOGMICDUBB-KRXSAHMKSA-N
• XLogP: 4.61
• TPSA: 71.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153269887) is 4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

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

The canonical SMILES for 4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3cc(C)on3)C[C@@H]1C)cc(=O)n2C.

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

The InChIKey is WWXNJOGMICDUBB-KRXSAHMKSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-16-15-34(27(21-12-18(3)36-31-21)19-6-8-20(28)9-7-19)17(2)14-33(16)23-13-25(35)32(5)22-10-11-24(29-4)30-26(22)23/h6-13,16-17,27H,14-15H2,1-3,5H3/t16-,17+,27?/m0/s1.

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

4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 486.55 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153269887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).