4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile

C21H19FN4O2 — CID 170358749

IUPAC4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile
SMILESCn1c(=O)c(=O)n(C2CCN(c3ccc(C#N)cc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C21H19FN4O2/c1-24-19-12-15(22)4-7-18(19)26(21(28)20(24)27)17-8-10-25(11-9-17)16-5-2-14(13-23)3-6-16/h2-7,12,17H,8-11H2,1H3
InChIKeyHMXMPGUYAJKIHI-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.55
Rot. Bonds2

About 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile

4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile (PubChem CID 170358749) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile
PubChem CID170358749
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile
SMILESCn1c(=O)c(=O)n(C2CCN(c3ccc(C#N)cc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C21H19FN4O2/c1-24-19-12-15(22)4-7-18(19)26(21(28)20(24)27)17-8-10-25(11-9-17)16-5-2-14(13-23)3-6-16/h2-7,12,17H,8-11H2,1H3
InChIKeyHMXMPGUYAJKIHI-UHFFFAOYSA-N
XLogP2.55
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.55
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-chloro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]-3,5-difluorobenzonitrile
CID 170358755
5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 170358733
1-[1-[5-(2,5-dihydrofuran-3-yl)-3-phosphanyl-2-pyridinyl]piperidin-4-yl]-6-fluoro-4-methylquinoxaline-2,3-dione
CID 170418340
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
6-[4-(1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 175956763
4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile
CID 169148718
2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 170600673
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
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
4-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]benzonitrile
CID 169148819
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 146514101

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile (CID 170358749) is 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile is Cn1c(=O)c(=O)n(C2CCN(c3ccc(C#N)cc3)CC2)c2ccc(F)cc21.
What is the InChIKey of 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile?
The InChIKey is HMXMPGUYAJKIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-24-19-12-15(22)4-7-18(19)26(21(28)20(24)27)17-8-10-25(11-9-17)16-5-2-14(13-23)3-6-16/h2-7,12,17H,8-11H2,1H3.
What are the key properties of 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile?
4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile has a molecular weight of 378.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoro-4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 170358749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).