4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C26H30FN5O — CID 165381288

About 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 165381288) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 165381288
• Molecular Formula: C26H30FN5O
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.24
• IUPAC Name: 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@H](C)N(C(C)c3ccc(F)cc3)C[C@@H]1C(C)C)cc(=O)n2C
• InChI: InChI=1S/C26H30FN5O/c1-16(2)23-15-31(18(4)19-7-9-20(27)10-8-19)17(3)14-32(23)22-13-25(33)30(6)21-11-12-24(28-5)29-26(21)22/h7-13,16-18,23H,14-15H2,1-4,6H3/t17-,18?,23+/m0/s1
• InChIKey: CCUNTQNUHZUKOF-MMQQLJCSSA-N
• XLogP: 4.92
• TPSA: 45.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
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 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 165381288) is 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

What is the SMILES notation for 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

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

What is the InChIKey of 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The InChIKey is CCUNTQNUHZUKOF-MMQQLJCSSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-16(2)23-15-31(18(4)19-7-9-20(27)10-8-19)17(3)14-32(23)22-13-25(33)30(6)21-11-12-24(28-5)29-26(21)22/h7-13,16-18,23H,14-15H2,1-4,6H3/t17-,18?,23+/m0/s1.

What are the key properties of 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 447.56 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 165381288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).