7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C15H17FN2O3S — CID 138696992

IUPAC7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(F)cc(CO)c12
InChIInChI=1S/C15H17FN2O3S/c16-10-5-9(7-19)14-12(6-10)17-13(18-15(14)20)8-22-11-1-3-21-4-2-11/h5-6,11,19H,1-4,7-8H2,(H,17,18,20)
InChIKeyQDZREOIKPREWBH-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.97
Rot. Bonds4

About 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696992) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696992
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Name7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(F)cc(CO)c12
InChIInChI=1S/C15H17FN2O3S/c16-10-5-9(7-19)14-12(6-10)17-13(18-15(14)20)8-22-11-1-3-21-4-2-11/h5-6,11,19H,1-4,7-8H2,(H,17,18,20)
InChIKeyQDZREOIKPREWBH-UHFFFAOYSA-N
XLogP1.97
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697243
2-[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]acetaldehyde
CID 170748896
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride
CID 170749371
7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696777
5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696698
5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696339
7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696770
7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane
CID 158657048
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697103

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696992) is 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(F)cc(CO)c12.
What is the InChIKey of 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is QDZREOIKPREWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c16-10-5-9(7-19)14-12(6-10)17-13(18-15(14)20)8-22-11-1-3-21-4-2-11/h5-6,11,19H,1-4,7-8H2,(H,17,18,20).
What are the key properties of 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 324.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).