1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one

C26H19ClF2N4O4 — CID 87360782

IUPAC1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3cccc(O)c32)ccc1F)N1CCN(c2ccc(F)cc2Cl)C(=O)C1
InChIInChI=1S/C26H19ClF2N4O4/c27-19-11-16(28)5-7-21(19)32-9-8-31(14-24(32)36)26(37)18-10-15(4-6-20(18)29)13-33-25-17(23(35)12-30-33)2-1-3-22(25)34/h1-7,10-12,34H,8-9,13-14H2
InChIKeyMVVCWYNASNCMMQ-UHFFFAOYSA-N
MW524.91 g/mol
LogP3.57
Rot. Bonds4

About 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one

1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one (PubChem CID 87360782) has the molecular formula C26H19ClF2N4O4 and a molecular weight of 524.91 g/mol. Its IUPAC name is 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one.

Molecular Properties

Compound Name1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one
PubChem CID87360782
Molecular FormulaC26H19ClF2N4O4
Molecular Weight524.91 g/mol
Exact Mass524.11
IUPAC Name1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3cccc(O)c32)ccc1F)N1CCN(c2ccc(F)cc2Cl)C(=O)C1
InChIInChI=1S/C26H19ClF2N4O4/c27-19-11-16(28)5-7-21(19)32-9-8-31(14-24(32)36)26(37)18-10-15(4-6-20(18)29)13-33-25-17(23(35)12-30-33)2-1-3-22(25)34/h1-7,10-12,34H,8-9,13-14H2
InChIKeyMVVCWYNASNCMMQ-UHFFFAOYSA-N
XLogP3.57
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one with MolForge

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Related Compounds

1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid
CID 171927736
2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid
CID 86657096
1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
CID 87360944
8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
CID 87361213
[1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87361217
3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
CID 87474995
[3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
CID 87475001
2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
CID 87361175
1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
CID 171932917
4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 57405915
1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one
CID 68574222
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one?
The IUPAC name of 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one (CID 87360782) is 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one.
What is the SMILES notation for 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one?
The canonical SMILES for 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one is O=C(c1cc(Cn2ncc(=O)c3cccc(O)c32)ccc1F)N1CCN(c2ccc(F)cc2Cl)C(=O)C1.
What is the InChIKey of 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one?
The InChIKey is MVVCWYNASNCMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N4O4/c27-19-11-16(28)5-7-21(19)32-9-8-31(14-24(32)36)26(37)18-10-15(4-6-20(18)29)13-33-25-17(23(35)12-30-33)2-1-3-22(25)34/h1-7,10-12,34H,8-9,13-14H2.
What are the key properties of 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one?
1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one has a molecular weight of 524.91 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one is sourced from PubChem (CID 87360782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).