7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one

C22H24FN3O2S — CID 45483262

IUPAC7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCSc1ncc2c(n1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIInChI=1S/C22H24FN3O2S/c1-29-22-24-12-18-19(25-22)10-14(11-20(18)27)13-26-8-6-16(7-9-26)21(28)15-2-4-17(23)5-3-15/h2-5,12,14,16H,6-11,13H2,1H3
InChIKeyOKFDWUZDYAMRLJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.68
Rot. Bonds5

About 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one

7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 45483262) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID45483262
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCSc1ncc2c(n1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIInChI=1S/C22H24FN3O2S/c1-29-22-24-12-18-19(25-22)10-14(11-20(18)27)13-26-8-6-16(7-9-26)21(28)15-2-4-17(23)5-3-15/h2-5,12,14,16H,6-11,13H2,1H3
InChIKeyOKFDWUZDYAMRLJ-UHFFFAOYSA-N
XLogP3.68
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one (CID 45483262) is 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one is CSc1ncc2c(n1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O.
What is the InChIKey of 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is OKFDWUZDYAMRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-29-22-24-12-18-19(25-22)10-14(11-20(18)27)13-26-8-6-16(7-9-26)21(28)15-2-4-17(23)5-3-15/h2-5,12,14,16H,6-11,13H2,1H3.
What are the key properties of 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one?
7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 413.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 45483262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).