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

C28H22F2N4O4 — CID 122477021

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

N-[4-cyano-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]phenyl]prop-2-enamide (PubChem CID 122477021) has the molecular formula C28H22F2N4O4 and a molecular weight of 516.50 g/mol. Its IUPAC name is N-[4-cyano-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]phenyl]prop-2-enamide
• PubChem CID: 122477021
• Molecular Formula: C28H22F2N4O4
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[4-cyano-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C#N)c(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)c1
• InChI: InChI=1S/C28H22F2N4O4/c1-4-23(35)33-17-6-5-15(12-31)18(9-17)20-10-19-16(13-32-20)14-34(27(36)28(19)7-8-28)26-24(29)21(37-2)11-22(38-3)25(26)30/h4-6,9-11,13H,1,7-8,14H2,2-3H3,(H,33,35)
• InChIKey: YUDQBMGYXOVYSN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-cyano-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]phenyl]prop-2-enamide (CID 122477021) is N-[4-cyano-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]phenyl]prop-2-enamide.

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

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

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

The InChIKey is YUDQBMGYXOVYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O4/c1-4-23(35)33-17-6-5-15(12-31)18(9-17)20-10-19-16(13-32-20)14-34(27(36)28(19)7-8-28)26-24(29)21(37-2)11-22(38-3)25(26)30/h4-6,9-11,13H,1,7-8,14H2,2-3H3,(H,33,35).

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

N-[4-cyano-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]phenyl]prop-2-enamide has a molecular weight of 516.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122477021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).