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

C21H19FN4O — CID 137298681

IUPAC3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(c3nc4ccc(F)cc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C21H19FN4O/c22-17-4-5-19-18(11-17)21(27)25-20(24-19)16-6-8-26(9-7-16)13-15-3-1-2-14(10-15)12-23/h1-5,10-11,16H,6-9,13H2,(H,24,25,27)
InChIKeySNGIRVUQIOHYFF-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.31
Rot. Bonds3

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

3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 137298681) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID137298681
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(c3nc4ccc(F)cc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C21H19FN4O/c22-17-4-5-19-18(11-17)21(27)25-20(24-19)16-6-8-26(9-7-16)13-15-3-1-2-14(10-15)12-23/h1-5,10-11,16H,6-9,13H2,(H,24,25,27)
InChIKeySNGIRVUQIOHYFF-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

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Related Compounds

3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 137298672
2-cyclopentyl-6-fluoro-3H-quinazolin-4-one
CID 137190164
6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one
CID 137298684
3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56715073
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513
6-fluoro-2-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazolin-4-one
CID 137299508
2-(1-ethylpiperidin-4-yl)-6-methyl-3H-quinazolin-4-one
CID 137298702
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 135886519
3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile
CID 53373509
3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 95110858
3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736441

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile (CID 137298681) is 3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(c3nc4ccc(F)cc4c(=O)[nH]3)CC2)c1.
What is the InChIKey of 3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is SNGIRVUQIOHYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-17-4-5-19-18(11-17)21(27)25-20(24-19)16-6-8-26(9-7-16)13-15-3-1-2-14(10-15)12-23/h1-5,10-11,16H,6-9,13H2,(H,24,25,27).
What are the key properties of 3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile?
3-[[4-(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-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 137298681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).