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

C29H28F2N4O4 — CID 121293468

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

N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 121293468) has the molecular formula C29H28F2N4O4 and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 121293468
• Molecular Formula: C29H28F2N4O4
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.21
• IUPAC Name: N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CCCC1
• InChI: InChI=1S/C29H28F2N4O4/c1-4-24(36)34-20-10-6-5-9-19(20)33-23-13-18-17(15-32-23)16-35(28(37)29(18)11-7-8-12-29)27-25(30)21(38-2)14-22(39-3)26(27)31/h4-6,9-10,13-15H,1,7-8,11-12,16H2,2-3H3,(H,32,33)(H,34,36)
• InChIKey: YGXZSSISOXOCBF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	5.60
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'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide (CID 121293468) is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopentane]-3-yl]amino]phenyl]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'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CCCC1.

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

The InChIKey is YGXZSSISOXOCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O4/c1-4-24(36)34-20-10-6-5-9-19(20)33-23-13-18-17(15-32-23)16-35(28(37)29(18)11-7-8-12-29)27-25(30)21(38-2)14-22(39-3)26(27)31/h4-6,9-10,13-15H,1,7-8,11-12,16H2,2-3H3,(H,32,33)(H,34,36).

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

N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 534.56 g/mol, XLogP of 5.60, 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'-cyclopentane]-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121293468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).