1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid

C22H21FN2O3 — CID 22277684

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid
SMILESCC(C)c1ccc(Nc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc1
InChIInChI=1S/C22H21FN2O3/c1-12(2)13-3-5-14(6-4-13)24-19-10-20-16(9-18(19)23)21(26)17(22(27)28)11-25(20)15-7-8-15/h3-6,9-12,15,24H,7-8H2,1-2H3,(H,27,28)
InChIKeyJANDOIMJCUBIAW-UHFFFAOYSA-N
MW380.42 g/mol
LogP5.04
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid (PubChem CID 22277684) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid
PubChem CID22277684
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid
SMILESCC(C)c1ccc(Nc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc1
InChIInChI=1S/C22H21FN2O3/c1-12(2)13-3-5-14(6-4-13)24-19-10-20-16(9-18(19)23)21(26)17(22(27)28)11-25(20)15-7-8-15/h3-6,9-12,15,24H,7-8H2,1-2H3,(H,27,28)
InChIKeyJANDOIMJCUBIAW-UHFFFAOYSA-N
XLogP5.04
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid with MolForge

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Related Compounds

2-[(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)amino]ethylazanium
CID 118985532
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
7-[[(1R,2S)-2-aminocyclohexyl]amino]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54131792
7-[(3S)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727084
1-cyclopropyl-6-fluoro-4-oxo-7-[2-(2-oxopropylamino)ethylamino]quinoline-3-carboxylic acid
CID 91337608
3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
1-cyclopropyl-6-fluoro-7-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10426868
1-cyclopropyl-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10336845
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
1-cyclopropyl-6-fluoro-7-(1-hydroxycyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 139714093
1-cyclopropyl-7-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 175055513

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid (CID 22277684) is 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid is CC(C)c1ccc(Nc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid?
The InChIKey is JANDOIMJCUBIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-12(2)13-3-5-14(6-4-13)24-19-10-20-16(9-18(19)23)21(26)17(22(27)28)11-25(20)15-7-8-15/h3-6,9-12,15,24H,7-8H2,1-2H3,(H,27,28).
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-(4-propan-2-ylanilino)quinoline-3-carboxylic acid is sourced from PubChem (CID 22277684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).