2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one

C22H22FN3O3S — CID 5000061

IUPAC2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one
SMILESCC1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(F)c2)CC(C)O1
InChIInChI=1S/C22H22FN3O3S/c1-14-11-25(12-15(2)29-14)20(27)13-30-22-24-19-9-4-3-8-18(19)21(28)26(22)17-7-5-6-16(23)10-17/h3-10,14-15H,11-13H2,1-2H3
InChIKeyWLBBRQXXBKJSHV-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.25
Rot. Bonds4

About 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one

2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one (PubChem CID 5000061) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one
PubChem CID5000061
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one
SMILESCC1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(F)c2)CC(C)O1
InChIInChI=1S/C22H22FN3O3S/c1-14-11-25(12-15(2)29-14)20(27)13-30-22-24-19-9-4-3-8-18(19)21(28)26(22)17-7-5-6-16(23)10-17/h3-10,14-15H,11-13H2,1-2H3
InChIKeyWLBBRQXXBKJSHV-UHFFFAOYSA-N
XLogP3.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one with MolForge

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Related Compounds

3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16532203
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)quinazolin-4-one
CID 16534195
3-(3-chlorophenyl)-2-[5-(2,6-dimethylmorpholin-4-yl)-5-oxopentyl]sulfanylquinazolin-4-one
CID 42734630
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41124096
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
N-cyclohexyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42658241
7-chloro-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2086414
N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736267
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41321487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one (CID 5000061) is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one is CC1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(F)c2)CC(C)O1.
What is the InChIKey of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one?
The InChIKey is WLBBRQXXBKJSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-14-11-25(12-15(2)29-14)20(27)13-30-22-24-19-9-4-3-8-18(19)21(28)26(22)17-7-5-6-16(23)10-17/h3-10,14-15H,11-13H2,1-2H3.
What are the key properties of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one?
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one has a molecular weight of 427.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 5000061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).