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

C23H23F2N3O4 — CID 122484461

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

N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-4-methyl-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide (PubChem CID 122484461) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-4-methyl-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)-4-methyl-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide
• PubChem CID: 122484461
• Molecular Formula: C23H23F2N3O4
• Molecular Weight: 443.45 g/mol
• Exact Mass: 443.17
• IUPAC Name: N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-4-methyl-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ncc2c(c1C)C1(CC1)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2
• InChI: InChI=1S/C23H23F2N3O4/c1-5-17(29)27-10-14-12(2)18-13(9-26-14)11-28(22(30)23(18)6-7-23)21-19(24)15(31-3)8-16(32-4)20(21)25/h5,8-9H,1,6-7,10-11H2,2-4H3,(H,27,29)
• InChIKey: ABTMNPRJEDCYSE-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.45
LogP ≤ 5	3.07
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)-4-methyl-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)-4-methyl-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide (CID 122484461) is N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-4-methyl-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)-4-methyl-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)-4-methyl-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide is C=CC(=O)NCc1ncc2c(c1C)C1(CC1)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2.

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

The InChIKey is ABTMNPRJEDCYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-5-17(29)27-10-14-12(2)18-13(9-26-14)11-28(22(30)23(18)6-7-23)21-19(24)15(31-3)8-16(32-4)20(21)25/h5,8-9H,1,6-7,10-11H2,2-4H3,(H,27,29).

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

N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-4-methyl-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide has a molecular weight of 443.45 g/mol, XLogP of 3.07, 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)-4-methyl-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122484461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).