1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride

C38H45ClF2N6O11 — CID 67790737

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl.O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.O=C1CCC(C(=O)O)O1
InChIInChI=1S/C17H18FN3O3.C16H18FN3O3.C5H6O4.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;6-4-2-1-3(9-4)5(7)8;;/h7-10,19H,1-6H2,(H,23,24);7-9,18H,2-6H2,1H3,(H,22,23);3H,1-2H2,(H,7,8);1H;1H2
InChIKeyBYRXMVXBCSOZLY-UHFFFAOYSA-N
MW835.26 g/mol
LogP2.23
Rot. Bonds7

About 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride (PubChem CID 67790737) has the molecular formula C38H45ClF2N6O11 and a molecular weight of 835.26 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride
PubChem CID67790737
Molecular FormulaC38H45ClF2N6O11
Molecular Weight835.26 g/mol
Exact Mass834.28
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl.O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.O=C1CCC(C(=O)O)O1
InChIInChI=1S/C17H18FN3O3.C16H18FN3O3.C5H6O4.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;6-4-2-1-3(9-4)5(7)8;;/h7-10,19H,1-6H2,(H,23,24);7-9,18H,2-6H2,1H3,(H,22,23);3H,1-2H2,(H,7,8);1H;1H2
InChIKeyBYRXMVXBCSOZLY-UHFFFAOYSA-N
XLogP2.23
TPSA244.24 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.26
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
CID 144699505
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
1-cyclohexylpiperazine;7-(4-cyclohexylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70353590
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 66842758

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride (CID 67790737) is 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl.O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.O=C1CCC(C(=O)O)O1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride?
The InChIKey is BYRXMVXBCSOZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3.C16H18FN3O3.C5H6O4.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;6-4-2-1-3(9-4)5(7)8;;/h7-10,19H,1-6H2,(H,23,24);7-9,18H,2-6H2,1H3,(H,22,23);3H,1-2H2,(H,7,8);1H;1H2.
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride?
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride has a molecular weight of 835.26 g/mol, XLogP of 2.23, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;5-oxooxolane-2-carboxylic acid;hydrate;hydrochloride is sourced from PubChem (CID 67790737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).