4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile

C21H17ClF2N4O2 — CID 170358755

IUPAC4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile
SMILESCn1c(=O)c(=O)n(C2CCN(c3c(F)cc(C#N)cc3F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C21H17ClF2N4O2/c1-26-18-10-13(22)2-3-17(18)28(21(30)20(26)29)14-4-6-27(7-5-14)19-15(23)8-12(11-25)9-16(19)24/h2-3,8-10,14H,4-7H2,1H3
InChIKeyXMAQKYUYNQBGGU-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.34
Rot. Bonds2

About 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile

4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile (PubChem CID 170358755) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile
PubChem CID170358755
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile
SMILESCn1c(=O)c(=O)n(C2CCN(c3c(F)cc(C#N)cc3F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C21H17ClF2N4O2/c1-26-18-10-13(22)2-3-17(18)28(21(30)20(26)29)14-4-6-27(7-5-14)19-15(23)8-12(11-25)9-16(19)24/h2-3,8-10,14H,4-7H2,1H3
InChIKeyXMAQKYUYNQBGGU-UHFFFAOYSA-N
XLogP3.34
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile
CID 170358749
5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 170358733
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282
4-[[2-[4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidin-5-yl]methylamino]benzonitrile
CID 170344626
3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 51101953
2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 170600673
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 78949602
3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile
CID 78988335
4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile
CID 78992299
1-(4-cyano-2,6-difluorophenyl)-N-ethylpiperidine-4-carboxamide
CID 167966784
3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 78988221
3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
CID 104976145

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile (CID 170358755) is 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile is Cn1c(=O)c(=O)n(C2CCN(c3c(F)cc(C#N)cc3F)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile?
The InChIKey is XMAQKYUYNQBGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c1-26-18-10-13(22)2-3-17(18)28(21(30)20(26)29)14-4-6-27(7-5-14)19-15(23)8-12(11-25)9-16(19)24/h2-3,8-10,14H,4-7H2,1H3.
What are the key properties of 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile?
4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile has a molecular weight of 430.84 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 170358755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).