3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile

C21H19FN4O — CID 137298672

IUPAC3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC(c3nc4ccc(F)cc4c(=O)[nH]3)C2)c1
InChIInChI=1S/C21H19FN4O/c22-17-6-7-19-18(10-17)21(27)25-20(24-19)16-5-2-8-26(13-16)12-15-4-1-3-14(9-15)11-23/h1,3-4,6-7,9-10,16H,2,5,8,12-13H2,(H,24,25,27)
InChIKeyIKBLUMJECQJPKS-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.31
Rot. Bonds3

About 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile

3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 137298672) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID137298672
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC(c3nc4ccc(F)cc4c(=O)[nH]3)C2)c1
InChIInChI=1S/C21H19FN4O/c22-17-6-7-19-18(10-17)21(27)25-20(24-19)16-5-2-8-26(13-16)12-15-4-1-3-14(9-15)11-23/h1,3-4,6-7,9-10,16H,2,5,8,12-13H2,(H,24,25,27)
InChIKeyIKBLUMJECQJPKS-UHFFFAOYSA-N
XLogP3.31
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 137298681
6-fluoro-2-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazolin-4-one
CID 137299508
2-cyclopentyl-6-fluoro-3H-quinazolin-4-one
CID 137190164
3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 95110858
2-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802957
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile
CID 169148872
3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile
CID 97090059
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299492
3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile
CID 172903180
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile (CID 137298672) is 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCCC(c3nc4ccc(F)cc4c(=O)[nH]3)C2)c1.
What is the InChIKey of 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is IKBLUMJECQJPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-17-6-7-19-18(10-17)21(27)25-20(24-19)16-5-2-8-26(13-16)12-15-4-1-3-14(9-15)11-23/h1,3-4,6-7,9-10,16H,2,5,8,12-13H2,(H,24,25,27).
What are the key properties of 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile?
3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 362.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 137298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).