7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid

C34H27Cl2F3N4O6 — CID 67727278

IUPAC7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESN[C@@]12C=CC=C[C@@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1Cl)C2.O=C(O)c1cn(C2CC2)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C21H19ClFN3O3.C13H8ClF2NO3/c22-16-17-13(19(27)14(20(28)29)9-26(17)12-4-5-12)7-15(23)18(16)25-8-11-3-1-2-6-21(11,24)10-25;14-9-10(16)8(15)3-6-11(9)17(5-1-2-5)4-7(12(6)18)13(19)20/h1-3,6-7,9,11-12H,4-5,8,10,24H2,(H,28,29);3-5H,1-2H2,(H,19,20)/t11-,21-;/m1./s1
InChIKeyAMPNJQPNELCZCX-ZEEHLBFYSA-N
MW715.51 g/mol
LogP6.05
Rot. Bonds5

About 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 67727278) has the molecular formula C34H27Cl2F3N4O6 and a molecular weight of 715.51 g/mol. Its IUPAC name is 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID67727278
Molecular FormulaC34H27Cl2F3N4O6
Molecular Weight715.51 g/mol
Exact Mass714.13
IUPAC Name7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESN[C@@]12C=CC=C[C@@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1Cl)C2.O=C(O)c1cn(C2CC2)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C21H19ClFN3O3.C13H8ClF2NO3/c22-16-17-13(19(27)14(20(28)29)9-26(17)12-4-5-12)7-15(23)18(16)25-8-11-3-1-2-6-21(11,24)10-25;14-9-10(16)8(15)3-6-11(9)17(5-1-2-5)4-7(12(6)18)13(19)20/h1-3,6-7,9,11-12H,4-5,8,10,24H2,(H,28,29);3-5H,1-2H2,(H,19,20)/t11-,21-;/m1./s1
InChIKeyAMPNJQPNELCZCX-ZEEHLBFYSA-N
XLogP6.05
TPSA147.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.51
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22878418
[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70345693
8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 139707105
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323
CID 87873503
CID 87873503
8-chloro-1-cyclopropyl-6-fluoro-7-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11246422
7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19374416
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169435642
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67726948

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid (CID 67727278) is 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid is N[C@@]12C=CC=C[C@@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1Cl)C2.O=C(O)c1cn(C2CC2)c2c(Cl)c(F)c(F)cc2c1=O.
What is the InChIKey of 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AMPNJQPNELCZCX-ZEEHLBFYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3.C13H8ClF2NO3/c22-16-17-13(19(27)14(20(28)29)9-26(17)12-4-5-12)7-15(23)18(16)25-8-11-3-1-2-6-21(11,24)10-25;14-9-10(16)8(15)3-6-11(9)17(5-1-2-5)4-7(12(6)18)13(19)20/h1-3,6-7,9,11-12H,4-5,8,10,24H2,(H,28,29);3-5H,1-2H2,(H,19,20)/t11-,21-;/m1./s1.
What are the key properties of 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 715.51 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67727278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).