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

C27H23F2N3O4 — CID 122482564

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

N-[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 122482564) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 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]phenyl]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]phenyl]prop-2-enamide
• PubChem CID: 122482564
• Molecular Formula: C27H23F2N3O4
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.17
• IUPAC Name: N-[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)Nc1cccc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)c1
• InChI: InChI=1S/C27H23F2N3O4/c1-4-22(33)31-17-7-5-6-15(10-17)19-11-18-16(13-30-19)14-32(26(34)27(18)8-9-27)25-23(28)20(35-2)12-21(36-3)24(25)29/h4-7,10-13H,1,8-9,14H2,2-3H3,(H,31,33)
• InChIKey: BNWOJWBIDQYRGE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	4.75
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]phenyl]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]phenyl]prop-2-enamide (CID 122482564) is N-[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-[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-[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)Nc1cccc(-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]phenyl]prop-2-enamide?

The InChIKey is BNWOJWBIDQYRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c1-4-22(33)31-17-7-5-6-15(10-17)19-11-18-16(13-30-19)14-32(26(34)27(18)8-9-27)25-23(28)20(35-2)12-21(36-3)24(25)29/h4-7,10-13H,1,8-9,14H2,2-3H3,(H,31,33).

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]phenyl]prop-2-enamide?

N-[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 491.49 g/mol, XLogP of 4.75, 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]phenyl]prop-2-enamide is sourced from PubChem (CID 122482564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).