1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

C19H18FN3O3 — CID 19786469

IUPAC1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESC#Cc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C19H18FN3O3/c1-2-12-16-13(9-15(20)17(12)22-7-5-21-6-8-22)18(24)14(19(25)26)10-23(16)11-3-4-11/h1,9-11,21H,3-8H2,(H,25,26)
InChIKeyCUIYHUYAOQIMRZ-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.56
Rot. Bonds3

About 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 19786469) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID19786469
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESC#Cc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C19H18FN3O3/c1-2-12-16-13(9-15(20)17(12)22-7-5-21-6-8-22)18(24)14(19(25)26)10-23(16)11-3-4-11/h1,9-11,21H,3-8H2,(H,25,26)
InChIKeyCUIYHUYAOQIMRZ-UHFFFAOYSA-N
XLogP1.56
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-8-ethynyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22857290
but-3-enal;1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 175125372
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143167277
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
1-cyclopropyl-8-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride
CID 169436318
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-4-oxo-8-propyl-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 143890841
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1-cyclopropyl-6,8-difluoro-7-(4-methylimidazol-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14476717
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 19786469) is 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is C#Cc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is CUIYHUYAOQIMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-2-12-16-13(9-15(20)17(12)22-7-5-21-6-8-22)18(24)14(19(25)26)10-23(16)11-3-4-11/h1,9-11,21H,3-8H2,(H,25,26).
What are the key properties of 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 355.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 19786469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).