(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

C21H22FN3O7 — CID 46190704

IUPAC(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C17H18FN3O3.C4H4O4/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;5-3(6)1-2-4(7)8/h7-10,19H,1-6H2,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLXDVYYPQSYALQG-BTJKTKAUSA-N
MW447.42 g/mol
LogP1.30
Rot. Bonds5

About (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 46190704) has the molecular formula C21H22FN3O7 and a molecular weight of 447.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID46190704
Molecular FormulaC21H22FN3O7
Molecular Weight447.42 g/mol
Exact Mass447.14
IUPAC Name(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C17H18FN3O3.C4H4O4/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;5-3(6)1-2-4(7)8/h7-10,19H,1-6H2,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLXDVYYPQSYALQG-BTJKTKAUSA-N
XLogP1.30
TPSA149.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-cyclohexylpiperazine;7-(4-cyclohexylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70353590
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;(2S)-2,6-diaminohexanal
CID 18393348
1-cyclopropyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
CID 175129641
6-chloro-1-cyclopropyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13337925
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-6-fluoro-7-(2-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170455523
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 15670687
2-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enedioic acid
CID 54159411

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 46190704) is (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is O=C(O)/C=C\C(=O)O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is LXDVYYPQSYALQG-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H18FN3O3.C4H4O4/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;5-3(6)1-2-4(7)8/h7-10,19H,1-6H2,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 447.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 46190704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).