4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C29H27F2N5O2 — CID 148967601

About 4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 148967601) has the molecular formula C29H27F2N5O2 and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 148967601
• Molecular Formula: C29H27F2N5O2
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.21
• IUPAC Name: 4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3OC)C[C@@H]1C)cc(=O)n2C
• InChI: InChI=1S/C29H27F2N5O2/c1-18-17-35(29(19-5-7-20(30)8-6-19)22-10-9-21(31)15-25(22)38-4)13-14-36(18)24-16-27(37)34(3)23-11-12-26(32-2)33-28(23)24/h5-12,15-16,18,29H,13-14,17H2,1,3-4H3/t18-,29?/m0/s1
• InChIKey: PTFQWGJRUBBQLB-STFFIMJZSA-N
• XLogP: 5.07
• TPSA: 54.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 148967601) is 4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

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

The canonical SMILES for 4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3OC)C[C@@H]1C)cc(=O)n2C.

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

The InChIKey is PTFQWGJRUBBQLB-STFFIMJZSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c1-18-17-35(29(19-5-7-20(30)8-6-19)22-10-9-21(31)15-25(22)38-4)13-14-36(18)24-16-27(37)34(3)23-11-12-26(32-2)33-28(23)24/h5-12,15-16,18,29H,13-14,17H2,1,3-4H3/t18-,29?/m0/s1.

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

4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 515.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 148967601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).