N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide

C28H24F3N3O4 — CID 122477006

About N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide (PubChem CID 122477006) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide
• PubChem CID: 122477006
• Molecular Formula: C28H24F3N3O4
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.17
• IUPAC Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)c(C)cc1F
• InChI: InChI=1S/C28H24F3N3O4/c1-5-23(35)33-20-9-16(14(2)8-18(20)29)19-10-17-15(12-32-19)13-34(27(36)28(17)6-7-28)26-24(30)21(37-3)11-22(38-4)25(26)31/h5,8-12H,1,6-7,13H2,2-4H3,(H,33,35)
• InChIKey: HILOQDROFASGOX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide (CID 122477006) is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)c(C)cc1F.

What is the InChIKey of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide?

The InChIKey is HILOQDROFASGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c1-5-23(35)33-20-9-16(14(2)8-18(20)29)19-10-17-15(12-32-19)13-34(27(36)28(17)6-7-28)26-24(30)21(37-3)11-22(38-4)25(26)31/h5,8-12H,1,6-7,13H2,2-4H3,(H,33,35).

What are the key properties of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide?

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide has a molecular weight of 523.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-fluoro-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 122477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).