1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

C31H26F2N2O6 — CID 10951859

IUPAC1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC1c2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H26F2N2O6/c1-17-24-13-19(7-8-20(24)14-34(17)31(39)40-16-18-5-3-2-4-6-18)22-11-12-23-26(28(22)41-30(32)33)35(21-9-10-21)15-25(27(23)36)29(37)38/h2-8,11-13,15,17,21,30H,9-10,14,16H2,1H3,(H,37,38)
InChIKeyOMSPADPUHOSFLC-UHFFFAOYSA-N
MW560.55 g/mol
LogP6.52
Rot. Bonds7

About 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 10951859) has the molecular formula C31H26F2N2O6 and a molecular weight of 560.55 g/mol. Its IUPAC name is 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID10951859
Molecular FormulaC31H26F2N2O6
Molecular Weight560.55 g/mol
Exact Mass560.18
IUPAC Name1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC1c2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H26F2N2O6/c1-17-24-13-19(7-8-20(24)14-34(17)31(39)40-16-18-5-3-2-4-6-18)22-11-12-23-26(28(22)41-30(32)33)35(21-9-10-21)15-25(27(23)36)29(37)38/h2-8,11-13,15,17,21,30H,9-10,14,16H2,1H3,(H,37,38)
InChIKeyOMSPADPUHOSFLC-UHFFFAOYSA-N
XLogP6.52
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 11813707
1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 19358363
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate
CID 19358317
1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid
CID 53476390
1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 25033198
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59271764
[1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate
CID 174434245
8-chloro-1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 18401767
1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid
CID 70135130
1-cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10020881
1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid
CID 14098539
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid
CID 175654013

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (CID 10951859) is 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is CC1c2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OMSPADPUHOSFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2O6/c1-17-24-13-19(7-8-20(24)14-34(17)31(39)40-16-18-5-3-2-4-6-18)22-11-12-23-26(28(22)41-30(32)33)35(21-9-10-21)15-25(27(23)36)29(37)38/h2-8,11-13,15,17,21,30H,9-10,14,16H2,1H3,(H,37,38).
What are the key properties of 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 560.55 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10951859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).