1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

C18H22FN3O3 — CID 150948832

IUPAC1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
SMILESCC1CN(c2cc3c(cc2F)C(=O)C(C(=O)O)CN3C2CC2)CCN1
InChIInChI=1S/C18H22FN3O3/c1-10-8-21(5-4-20-10)16-7-15-12(6-14(16)19)17(23)13(18(24)25)9-22(15)11-2-3-11/h6-7,10-11,13,20H,2-5,8-9H2,1H3,(H,24,25)
InChIKeyLJQPPMMHZQSUHH-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.49
Rot. Bonds3

About 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 150948832) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
PubChem CID150948832
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
SMILESCC1CN(c2cc3c(cc2F)C(=O)C(C(=O)O)CN3C2CC2)CCN1
InChIInChI=1S/C18H22FN3O3/c1-10-8-21(5-4-20-10)16-7-15-12(6-14(16)19)17(23)13(18(24)25)9-22(15)11-2-3-11/h6-7,10-11,13,20H,2-5,8-9H2,1H3,(H,24,25)
InChIKeyLJQPPMMHZQSUHH-UHFFFAOYSA-N
XLogP1.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
CID 45358938
(3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid
CID 98046059
1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 130182521
1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 71030172
1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 16638701
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 135139864
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
CID 141383468
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
CID 171705556
5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid
CID 170454424
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200
6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid
CID 171486287
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 146613414

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (CID 150948832) is 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is CC1CN(c2cc3c(cc2F)C(=O)C(C(=O)O)CN3C2CC2)CCN1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The InChIKey is LJQPPMMHZQSUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-10-8-21(5-4-20-10)16-7-15-12(6-14(16)19)17(23)13(18(24)25)9-22(15)11-2-3-11/h6-7,10-11,13,20H,2-5,8-9H2,1H3,(H,24,25).
What are the key properties of 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 150948832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).