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

C28H26F2N4O4 — CID 121293477

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

N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 121293477) has the molecular formula C28H26F2N4O4 and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide
• PubChem CID: 121293477
• Molecular Formula: C28H26F2N4O4
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1
• InChI: InChI=1S/C28H26F2N4O4/c1-5-22(35)32-18-8-6-7-15(2)25(18)33-21-11-17-16(13-31-21)14-34(27(36)28(17)9-10-28)26-23(29)19(37-3)12-20(38-4)24(26)30/h5-8,11-13H,1,9-10,14H2,2-4H3,(H,31,33)(H,32,35)
• InChIKey: VGYVHVIHKNYMFE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide (CID 121293477) is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1.

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

The InChIKey is VGYVHVIHKNYMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4/c1-5-22(35)32-18-8-6-7-15(2)25(18)33-21-11-17-16(13-31-21)14-34(27(36)28(17)9-10-28)26-23(29)19(37-3)12-20(38-4)24(26)30/h5-8,11-13H,1,9-10,14H2,2-4H3,(H,31,33)(H,32,35).

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

N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 520.54 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 121293477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).