2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one

C21H22FN3O — CID 991488

IUPAC2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CN2CCCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O/c22-16-9-11-17(12-10-16)25-20(15-24-13-5-1-2-6-14-24)23-19-8-4-3-7-18(19)21(25)26/h3-4,7-12H,1-2,5-6,13-15H2
InChIKeyRYCFWRHDOYAKQC-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.90
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one

2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one (PubChem CID 991488) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one
PubChem CID991488
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CN2CCCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O/c22-16-9-11-17(12-10-16)25-20(15-24-13-5-1-2-6-14-24)23-19-8-4-3-7-18(19)21(25)26/h3-4,7-12H,1-2,5-6,13-15H2
InChIKeyRYCFWRHDOYAKQC-UHFFFAOYSA-N
XLogP3.90
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
CID 92589760
N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]acetamide
CID 110294904
1-cyclohexyl-3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]urea
CID 110294926
2-(piperidin-1-ylmethyl)-3-prop-2-enylquinazolin-4-one
CID 124927087
[1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 124791723
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-(chloromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 61064933
2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 42743884
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate
CID 42922268

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one (CID 991488) is 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one is O=c1c2ccccc2nc(CN2CCCCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is RYCFWRHDOYAKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c22-16-9-11-17(12-10-16)25-20(15-24-13-5-1-2-6-14-24)23-19-8-4-3-7-18(19)21(25)26/h3-4,7-12H,1-2,5-6,13-15H2.
What are the key properties of 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one?
2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 351.43 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 991488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).