1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C22H20F2N2O3 — CID 122197411

IUPAC1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(Cc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F)c1ccccc1
InChIInChI=1S/C22H20F2N2O3/c1-2-25(13-6-4-3-5-7-13)11-16-18(23)10-15-20(19(16)24)26(14-8-9-14)12-17(21(15)27)22(28)29/h3-7,10,12,14H,2,8-9,11H2,1H3,(H,28,29)
InChIKeyYPHYLBWHRVYABL-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.34
Rot. Bonds6

About 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 122197411) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID122197411
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(Cc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F)c1ccccc1
InChIInChI=1S/C22H20F2N2O3/c1-2-25(13-6-4-3-5-7-13)11-16-18(23)10-15-20(19(16)24)26(14-8-9-14)12-17(21(15)27)22(28)29/h3-7,10,12,14H,2,8-9,11H2,1H3,(H,28,29)
InChIKeyYPHYLBWHRVYABL-UHFFFAOYSA-N
XLogP4.34
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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-6,8-difluoro-4-oxo-7-(propylaminomethyl)quinoline-3-carboxylic acid;hydrochloride
CID 45261882
1-cyclopropyl-6,8-difluoro-7-(imidazol-1-ylmethyl)-4-oxoquinoline-3-carboxylic acid
CID 122197410
7-[(cyclohexylamino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 122197409
7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 45265166
1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10090157
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
1-cyclopropyl-6,8-difluoro-7-(4-methylimidazol-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14476717
1-cyclopropyl-6,8-difluoro-4-oxo-7-pyridin-4-ylsulfanylquinoline-3-carboxylic acid
CID 14554998
1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10340869
1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 54190025

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 122197411) is 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCN(Cc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F)c1ccccc1.
What is the InChIKey of 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YPHYLBWHRVYABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c1-2-25(13-6-4-3-5-7-13)11-16-18(23)10-15-20(19(16)24)26(14-8-9-14)12-17(21(15)27)22(28)29/h3-7,10,12,14H,2,8-9,11H2,1H3,(H,28,29).
What are the key properties of 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[(N-ethylanilino)methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 122197411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).