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

C28H25F2N3O4 — CID 122477284

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

N-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide (PubChem CID 122477284) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is N-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide
• PubChem CID: 122477284
• Molecular Formula: C28H25F2N3O4
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.18
• IUPAC Name: N-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C)c(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)c1
• InChI: InChI=1S/C28H25F2N3O4/c1-5-23(34)32-17-7-6-15(2)18(10-17)20-11-19-16(13-31-20)14-33(27(35)28(19)8-9-28)26-24(29)21(36-3)12-22(37-4)25(26)30/h5-7,10-13H,1,8-9,14H2,2-4H3,(H,32,34)
• InChIKey: ZTNFALCYTVDBKP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	5.06
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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide (CID 122477284) is N-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C)c(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)c1.

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

The InChIKey is ZTNFALCYTVDBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-5-23(34)32-17-7-6-15(2)18(10-17)20-11-19-16(13-31-20)14-33(27(35)28(19)8-9-28)26-24(29)21(36-3)12-22(37-4)25(26)30/h5-7,10-13H,1,8-9,14H2,2-4H3,(H,32,34).

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

N-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide has a molecular weight of 505.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 122477284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).