1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid

C23H19F3N2O4 — CID 510382

IUPAC1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H]1NCc2cc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21
InChIInChI=1S/C23H19F3N2O4/c1-10-14-5-2-11(6-12(14)8-27-10)18-17(24)7-15-19(21(18)32-23(25)26)28(13-3-4-13)9-16(20(15)29)22(30)31/h2,5-7,9-10,13,23,27H,3-4,8H2,1H3,(H,30,31)/t10-/m1/s1
InChIKeyHYMRFSGNCLVLDW-SNVBAGLBSA-N
MW444.41 g/mol
LogP4.61
Rot. Bonds5

About 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 510382) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID510382
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H]1NCc2cc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21
InChIInChI=1S/C23H19F3N2O4/c1-10-14-5-2-11(6-12(14)8-27-10)18-17(24)7-15-19(21(18)32-23(25)26)28(13-3-4-13)9-16(20(15)29)22(30)31/h2,5-7,9-10,13,23,27H,3-4,8H2,1H3,(H,30,31)/t10-/m1/s1
InChIKeyHYMRFSGNCLVLDW-SNVBAGLBSA-N
XLogP4.61
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.61
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
phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate
CID 57263197
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59271764
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 21220452
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-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 21220369
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
8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220310
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46916954
1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358802
1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 25033198
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 11813707

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid (CID 510382) is 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid is C[C@H]1NCc2cc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21.
What is the InChIKey of 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HYMRFSGNCLVLDW-SNVBAGLBSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-10-14-5-2-11(6-12(14)8-27-10)18-17(24)7-15-19(21(18)32-23(25)26)28(13-3-4-13)9-16(20(15)29)22(30)31/h2,5-7,9-10,13,23,27H,3-4,8H2,1H3,(H,30,31)/t10-/m1/s1.
What are the key properties of 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 444.41 g/mol, XLogP of 4.61, 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)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 510382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).