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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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).