5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

C15H17FN2O3S — CID 138697166

IUPAC5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(O)cc(F)c12
InChIInChI=1S/C15H17FN2O3S/c16-11-5-9(20)6-12-14(11)15(21)18-13(17-12)7-22-10-3-1-8(19)2-4-10/h5-6,8,10,19-20H,1-4,7H2,(H,17,18,21)
InChIKeyYCMODJBNMAZJOP-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.30
Rot. Bonds3

About 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 138697166) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID138697166
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Name5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(O)cc(F)c12
InChIInChI=1S/C15H17FN2O3S/c16-11-5-9(20)6-12-14(11)15(21)18-13(17-12)7-22-10-3-1-8(19)2-4-10/h5-6,8,10,19-20H,1-4,7H2,(H,17,18,21)
InChIKeyYCMODJBNMAZJOP-UHFFFAOYSA-N
XLogP2.30
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (CID 138697166) is 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(O)cc(F)c12.
What is the InChIKey of 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is YCMODJBNMAZJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c16-11-5-9(20)6-12-14(11)15(21)18-13(17-12)7-22-10-3-1-8(19)2-4-10/h5-6,8,10,19-20H,1-4,7H2,(H,17,18,21).
What are the key properties of 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 324.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 138697166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).