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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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).