ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate

C31H29FN2O6S — CID 15870843

IUPACethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3ccc4c(c3)CN(S(=O)(=O)c3ccc(C)cc3)C4)c(F)cc2c1=O
InChIInChI=1S/C31H29FN2O6S/c1-4-40-31(36)25-17-34(22-9-10-22)28-24(29(25)35)14-26(32)27(30(28)39-3)19-7-8-20-15-33(16-21(20)13-19)41(37,38)23-11-5-18(2)6-12-23/h5-8,11-14,17,22H,4,9-10,15-16H2,1-3H3
InChIKeyFRDKXINHTBQPPB-UHFFFAOYSA-N
MW576.65 g/mol
LogP5.34
Rot. Bonds7

About ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 15870843) has the molecular formula C31H29FN2O6S and a molecular weight of 576.65 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate
PubChem CID15870843
Molecular FormulaC31H29FN2O6S
Molecular Weight576.65 g/mol
Exact Mass576.17
IUPAC Nameethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3ccc4c(c3)CN(S(=O)(=O)c3ccc(C)cc3)C4)c(F)cc2c1=O
InChIInChI=1S/C31H29FN2O6S/c1-4-40-31(36)25-17-34(22-9-10-22)28-24(29(25)35)14-26(32)27(30(28)39-3)19-7-8-20-15-33(16-21(20)13-19)41(37,38)23-11-5-18(2)6-12-23/h5-8,11-14,17,22H,4,9-10,15-16H2,1-3H3
InChIKeyFRDKXINHTBQPPB-UHFFFAOYSA-N
XLogP5.34
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 1-cyclopropyl-7-[(3S)-2,3-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 68992642
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
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate
CID 54148077
1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358802
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220310
7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid
CID 88513473
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 21220369
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 21220452
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methoxycarbonyl-2,2-diphenylcyclopentyl)-4-oxoquinoline-3-carboxylate
CID 67644640

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate (CID 15870843) is ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3ccc4c(c3)CN(S(=O)(=O)c3ccc(C)cc3)C4)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is FRDKXINHTBQPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O6S/c1-4-40-31(36)25-17-34(22-9-10-22)28-24(29(25)35)14-26(32)27(30(28)39-3)19-7-8-20-15-33(16-21(20)13-19)41(37,38)23-11-5-18(2)6-12-23/h5-8,11-14,17,22H,4,9-10,15-16H2,1-3H3.
What are the key properties of ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 15870843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).