3-Quinolinecarboxylic acid, 1,4-dihydro-5-amino-1-cyclopropyl-6,8-difluoro-7-(3-methyl-1-piperazinyl)-4-oxo-

HCID 3066684

Notes Reactions

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Basic information

CAS: 110871-85-7
Standard SMILES: CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1
InChIKey: BJUDJYXQSBLEIA-UHFFFAOYSA-N
Molecular formula: C18H20F2N4O3
Average molar mass: 378.4 g/mol
Monoisotopic mass: 378.15034694

Names & identifiers

Preferred name: 3-Quinolinecarboxylic acid, 1,4-dihydro-5-amino-1-cyclopropyl-6,8-difluoro-7-(3-methyl-1-piperazinyl)-4-oxo-
IUPAC: 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

Names & synonyms

110871-85-73-Quinolinecarboxylic acid, 1,4-dihydro-5-amino-1-cyclopropyl-6,8-difluoro-7-(3-methyl-1-piperazinyl)-4-oxo-RefChem:1068774MC 110CP 135803CHEMBL15707SCHEMBL8667072DTXSID40911883BJUDJYXQSBLEIA-UHFFFAOYSA-N5-amino-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid5-amino-1-cyclopropyl-6,8-difluoro-7-(3-methyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid

Database identifiers

CAS: 110871-85-7
PubChem CID: 3066684
DTXSID: DTXSID40911883
ChEMBL: CHEMBL15707
Nikkaji: J324.332J

Properties

Computed structural properties

XLogP: -1.3
Topological polar surface area: 98.9 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 3
Heavy atoms: 27
Formal charge: 0
Complexity: 671

Related reactions

5 records

New reaction record

HRID 103197As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 1232198As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2291275As productuspto-grants-1989_01

HRID 2291282As productuspto-grants-1989_01

HRID 2291290As reactantuspto-grants-1989_01

Compound notes

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