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

C22H21F2N3O4 — CID 122477605

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

N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide (PubChem CID 122477605) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide
• PubChem CID: 122477605
• Molecular Formula: C22H21F2N3O4
• Molecular Weight: 429.42 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1
• InChI: InChI=1S/C22H21F2N3O4/c1-4-17(28)26-10-13-7-14-12(9-25-13)11-27(21(29)22(14)5-6-22)20-18(23)15(30-2)8-16(31-3)19(20)24/h4,7-9H,1,5-6,10-11H2,2-3H3,(H,26,28)
• InChIKey: NZPNDEFTDKMRTD-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.42
LogP ≤ 5	2.76
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-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide (CID 122477605) is N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide.

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

The canonical SMILES for N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1.

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

The InChIKey is NZPNDEFTDKMRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-4-17(28)26-10-13-7-14-12(9-25-13)11-27(21(29)22(14)5-6-22)20-18(23)15(30-2)8-16(31-3)19(20)24/h4,7-9H,1,5-6,10-11H2,2-3H3,(H,26,28).

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

N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide has a molecular weight of 429.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122477605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).