ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate

C28H22F6N2O5 — CID 21220264

About ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate

ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate (PubChem CID 21220264) has the molecular formula C28H22F6N2O5 and a molecular weight of 580.48 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate
• PubChem CID: 21220264
• Molecular Formula: C28H22F6N2O5
• Molecular Weight: 580.48 g/mol
• Exact Mass: 580.14
• IUPAC Name: ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CN(C(=O)C(F)(F)F)C43CC3)c(F)cc2c1=O
• InChI: InChI=1S/C28H22F6N2O5/c1-2-40-24(38)17-12-35(15-4-5-15)21-16(22(17)37)10-19(29)20(23(21)41-26(30)31)13-3-6-18-14(9-13)11-36(27(18)7-8-27)25(39)28(32,33)34/h3,6,9-10,12,15,26H,2,4-5,7-8,11H2,1H3
• InChIKey: JHINSUKMVLMXJN-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.48
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate (CID 21220264) is ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CN(C(=O)C(F)(F)F)C43CC3)c(F)cc2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate?

The InChIKey is JHINSUKMVLMXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2O5/c1-2-40-24(38)17-12-35(15-4-5-15)21-16(22(17)37)10-19(29)20(23(21)41-26(30)31)13-3-6-18-14(9-13)11-36(27(18)7-8-27)25(39)28(32,33)34/h3,6,9-10,12,15,26H,2,4-5,7-8,11H2,1H3.

What are the key properties of ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate?

ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate has a molecular weight of 580.48 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate is sourced from PubChem (CID 21220264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).