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

C26H26F2N4O4 — CID 145142595

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

N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide (PubChem CID 145142595) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide
• PubChem CID: 145142595
• Molecular Formula: C26H26F2N4O4
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.19
• IUPAC Name: N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide
• SMILES: C=CC(=O)NC(/C=N/C)=C(/C)c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1
• InChI: InChI=1S/C26H26F2N4O4/c1-6-21(33)31-18(12-29-3)14(2)17-9-16-15(11-30-17)13-32(25(34)26(16)7-8-26)24-22(27)19(35-4)10-20(36-5)23(24)28/h6,9-12H,1,7-8,13H2,2-5H3,(H,31,33)/b18-14-,29-12+
• InChIKey: UXWBMHSIMOTMNQ-MECJYGEXSA-N
• XLogP: 3.69
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide (CID 145142595) is N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide is C=CC(=O)NC(/C=N/C)=C(/C)c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1.

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

The InChIKey is UXWBMHSIMOTMNQ-MECJYGEXSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-6-21(33)31-18(12-29-3)14(2)17-9-16-15(11-30-17)13-32(25(34)26(16)7-8-26)24-22(27)19(35-4)10-20(36-5)23(24)28/h6,9-12H,1,7-8,13H2,2-5H3,(H,31,33)/b18-14-,29-12+.

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

N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide has a molecular weight of 496.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide is sourced from PubChem (CID 145142595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).