1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

C20H22FN3O3 — CID 15382909

IUPAC1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
SMILESC=CC1CN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1
InChIInChI=1S/C20H22FN3O3/c1-3-12-9-23(7-6-22-12)16-8-15-17(11(2)18(16)21)19(25)14(20(26)27)10-24(15)13-4-5-13/h3,8,10,12-13,22H,1,4-7,9H2,2H3,(H,26,27)
InChIKeyALKCOPVILXIFBO-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.45
Rot. Bonds4

About 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 15382909) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID15382909
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
SMILESC=CC1CN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1
InChIInChI=1S/C20H22FN3O3/c1-3-12-9-23(7-6-22-12)16-8-15-17(11(2)18(16)21)19(25)14(20(26)27)10-24(15)13-4-5-13/h3,8,10,12-13,22H,1,4-7,9H2,2H3,(H,26,27)
InChIKeyALKCOPVILXIFBO-UHFFFAOYSA-N
XLogP2.45
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate;hydrochloride
CID 139032857
6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1-(2,2,3,3-tetradeuteriocyclopropyl)quinoline-3-carboxylic acid
CID 169441061
1-cyclopropyl-6-fluoro-5-methyl-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 139636868
1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636850
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636874
1-cyclopropyl-6-fluoro-5-methyl-4-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)quinoline-3-carboxylic acid
CID 139633319
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187150
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15070078
1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-2-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 54414251
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896587
N-[(E)-[1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide
CID 71747704

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (CID 15382909) is 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is C=CC1CN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1.
What is the InChIKey of 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ALKCOPVILXIFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-3-12-9-23(7-6-22-12)16-8-15-17(11(2)18(16)21)19(25)14(20(26)27)10-24(15)13-4-5-13/h3,8,10,12-13,22H,1,4-7,9H2,2H3,(H,26,27).
What are the key properties of 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 371.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 15382909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).