propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate

C20H22ClFN2O4 — CID 19874222

IUPACpropyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3CCC(O)C3)c(F)cc2c1=O
InChIInChI=1S/C20H22ClFN2O4/c1-2-7-28-20(27)14-10-24(11-3-4-11)17-13(19(14)26)8-15(22)18(16(17)21)23-6-5-12(25)9-23/h8,10-12,25H,2-7,9H2,1H3
InChIKeyZXPAKXPNKWZUER-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.27
Rot. Bonds5

About propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate

propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 19874222) has the molecular formula C20H22ClFN2O4 and a molecular weight of 408.86 g/mol. Its IUPAC name is propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID19874222
Molecular FormulaC20H22ClFN2O4
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC Namepropyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3CCC(O)C3)c(F)cc2c1=O
InChIInChI=1S/C20H22ClFN2O4/c1-2-7-28-20(27)14-10-24(11-3-4-11)17-13(19(14)26)8-15(22)18(16(17)21)23-6-5-12(25)9-23/h8,10-12,25H,2-7,9H2,1H3
InChIKeyZXPAKXPNKWZUER-UHFFFAOYSA-N
XLogP3.27
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 18631767
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853193
diethyl 2-[7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853184
1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-8-propylquinoline-3-carboxylic acid
CID 143890855
CID 87873503
CID 87873503
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
8-chloro-1-cyclopropyl-6-fluoro-7-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11246422
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323
ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 70411142

Frequently Asked Questions

What is the IUPAC name of propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate (CID 19874222) is propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate is CCCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3CCC(O)C3)c(F)cc2c1=O.
What is the InChIKey of propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is ZXPAKXPNKWZUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4/c1-2-7-28-20(27)14-10-24(11-3-4-11)17-13(19(14)26)8-15(22)18(16(17)21)23-6-5-12(25)9-23/h8,10-12,25H,2-7,9H2,1H3.
What are the key properties of propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate?
propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 408.86 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 19874222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).