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

C32H32F2N4O5 — CID 122476831

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

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 122476831) has the molecular formula C32H32F2N4O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
• PubChem CID: 122476831
• Molecular Formula: C32H32F2N4O5
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.23
• IUPAC Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)ccc1CN1CCOCC1
• InChI: InChI=1S/C32H32F2N4O5/c1-4-27(39)36-24-13-19(5-6-20(24)17-37-9-11-43-12-10-37)23-14-22-21(16-35-23)18-38(31(40)32(22)7-8-32)30-28(33)25(41-2)15-26(42-3)29(30)34/h4-6,13-16H,1,7-12,17-18H2,2-3H3,(H,36,39)
• InChIKey: VCLIPTAHOIBJCI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 122476831) is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)ccc1CN1CCOCC1.

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

The InChIKey is VCLIPTAHOIBJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O5/c1-4-27(39)36-24-13-19(5-6-20(24)17-37-9-11-43-12-10-37)23-14-22-21(16-35-23)18-38(31(40)32(22)7-8-32)30-28(33)25(41-2)15-26(42-3)29(30)34/h4-6,13-16H,1,7-12,17-18H2,2-3H3,(H,36,39).

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

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 590.63 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-2-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 122476831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).