1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid

C25H22F2N2O4 — CID 53476390

IUPAC1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CNC3(CC3)C4)ccc2c1=O
InChIInChI=1S/C25H22F2N2O4/c26-24(27)33-22-17(13-1-2-14-10-25(7-8-25)28-11-15(14)9-13)5-6-18-20(22)29(16-3-4-16)12-19(21(18)30)23(31)32/h1-2,5-6,9,12,16,24,28H,3-4,7-8,10-11H2,(H,31,32)
InChIKeyWOPCRTVQUHQQDG-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.48
Rot. Bonds5

About 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid

1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid (PubChem CID 53476390) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid
PubChem CID53476390
Molecular FormulaC25H22F2N2O4
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Name1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CNC3(CC3)C4)ccc2c1=O
InChIInChI=1S/C25H22F2N2O4/c26-24(27)33-22-17(13-1-2-14-10-25(7-8-25)28-11-15(14)9-13)5-6-18-20(22)29(16-3-4-16)12-19(21(18)30)23(31)32/h1-2,5-6,9,12,16,24,28H,3-4,7-8,10-11H2,(H,31,32)
InChIKeyWOPCRTVQUHQQDG-UHFFFAOYSA-N
XLogP4.48
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid
CID 53476272
1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 25033198
phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate
CID 57263197
8-chloro-1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 18401767
1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 10951859
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 11813707
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 510382
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate
CID 19358317
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 21220452
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 67272284
1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 90244478
1-cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10020881

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid (CID 53476390) is 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CNC3(CC3)C4)ccc2c1=O.
What is the InChIKey of 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid?
The InChIKey is WOPCRTVQUHQQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c26-24(27)33-22-17(13-1-2-14-10-25(7-8-25)28-11-15(14)9-13)5-6-18-20(22)29(16-3-4-16)12-19(21(18)30)23(31)32/h1-2,5-6,9,12,16,24,28H,3-4,7-8,10-11H2,(H,31,32).
What are the key properties of 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid?
1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid has a molecular weight of 452.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 53476390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).