1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one

C32H36F2N6O2 — CID 163746100

IUPAC1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one
SMILESCCN1C/C(=C\c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)C(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C32H36F2N6O2/c1-2-37-18-20(31(41)23-14-25(33)29(16-27(23)37)38-9-5-35-6-10-38)13-21-19-40(22-3-4-22)28-17-30(39-11-7-36-8-12-39)26(34)15-24(28)32(21)42/h13-17,19,22,35-36H,2-12,18H2,1H3/b20-13+
InChIKeyLLZXXYIOLDXASU-DEDYPNTBSA-N
MW574.68 g/mol
LogP3.54
Rot. Bonds5

About 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one

1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one (PubChem CID 163746100) has the molecular formula C32H36F2N6O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one
PubChem CID163746100
Molecular FormulaC32H36F2N6O2
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Name1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one
SMILESCCN1C/C(=C\c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)C(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C32H36F2N6O2/c1-2-37-18-20(31(41)23-14-25(33)29(16-27(23)37)38-9-5-35-6-10-38)13-21-19-40(22-3-4-22)28-17-30(39-11-7-36-8-12-39)26(34)15-24(28)32(21)42/h13-17,19,22,35-36H,2-12,18H2,1H3/b20-13+
InChIKeyLLZXXYIOLDXASU-DEDYPNTBSA-N
XLogP3.54
TPSA72.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one 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-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one
CID 155815965
(3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one
CID 148560991
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 45111258
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 123889244
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylideneazanium
CID 147005607
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde
CID 54289328
1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 165089599
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one?
The IUPAC name of 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one (CID 163746100) is 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one.
What is the SMILES notation for 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one?
The canonical SMILES for 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one is CCN1C/C(=C\c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)C(=O)c2cc(F)c(N3CCNCC3)cc21.
What is the InChIKey of 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one?
The InChIKey is LLZXXYIOLDXASU-DEDYPNTBSA-N. The full InChI is InChI=1S/C32H36F2N6O2/c1-2-37-18-20(31(41)23-14-25(33)29(16-27(23)37)38-9-5-35-6-10-38)13-21-19-40(22-3-4-22)28-17-30(39-11-7-36-8-12-39)26(34)15-24(28)32(21)42/h13-17,19,22,35-36H,2-12,18H2,1H3/b20-13+.
What are the key properties of 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one?
1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one has a molecular weight of 574.68 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one is sourced from PubChem (CID 163746100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).