7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

C20H16Cl2F2N2O3 — CID 45265166

IUPAC7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn(C2CC2)c2c(F)c(CNc3cccc(Cl)c3)c(F)cc2c1=O
InChIInChI=1S/C20H15ClF2N2O3.ClH/c21-10-2-1-3-11(6-10)24-8-14-16(22)7-13-18(17(14)23)25(12-4-5-12)9-15(19(13)26)20(27)28;/h1-3,6-7,9,12,24H,4-5,8H2,(H,27,28);1H
InChIKeySKVOFYIQLRAHHD-UHFFFAOYSA-N
MW441.26 g/mol
LogP5.00
Rot. Bonds5

About 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 45265166) has the molecular formula C20H16Cl2F2N2O3 and a molecular weight of 441.26 g/mol. Its IUPAC name is 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
PubChem CID45265166
Molecular FormulaC20H16Cl2F2N2O3
Molecular Weight441.26 g/mol
Exact Mass440.05
IUPAC Name7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn(C2CC2)c2c(F)c(CNc3cccc(Cl)c3)c(F)cc2c1=O
InChIInChI=1S/C20H15ClF2N2O3.ClH/c21-10-2-1-3-11(6-10)24-8-14-16(22)7-13-18(17(14)23)25(12-4-5-12)9-15(19(13)26)20(27)28;/h1-3,6-7,9,12,24H,4-5,8H2,(H,27,28);1H
InChIKeySKVOFYIQLRAHHD-UHFFFAOYSA-N
XLogP5.00
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.26
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6,8-difluoro-4-oxo-7-(propylaminomethyl)quinoline-3-carboxylic acid;hydrochloride
CID 45261882
7-[(cyclohexylamino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 122197409
1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10340869
7-(2-amino-2-oxoethyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14422912
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 122197411
(2S)-6-[(3-chloro-4-fluoroanilino)methyl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 24873477
1-cyclopropyl-6,8-difluoro-7-(imidazol-1-ylmethyl)-4-oxoquinoline-3-carboxylic acid
CID 122197410
(2S)-6-(anilinomethyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 122197422
7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70397908
10-cyclopropyl-5-fluoro-2,7-dioxo-3-phenyl-3,4-dihydro-1H-pyrido[2,3-f]quinoxaline-8-carboxylic acid
CID 11988581
7-(2-aminopropoxy)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14846355

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 45265166) is 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cn(C2CC2)c2c(F)c(CNc3cccc(Cl)c3)c(F)cc2c1=O.
What is the InChIKey of 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is SKVOFYIQLRAHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O3.ClH/c21-10-2-1-3-11(6-10)24-8-14-16(22)7-13-18(17(14)23)25(12-4-5-12)9-15(19(13)26)20(27)28;/h1-3,6-7,9,12,24H,4-5,8H2,(H,27,28);1H.
What are the key properties of 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?
7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 441.26 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).