7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one

C22H23FN4O2S — CID 45483269

IUPAC7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCSc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIInChI=1S/C22H23FN4O2S/c1-30-22-24-11-17-18(25-22)8-13(9-19(17)28)12-27-6-4-14(5-7-27)21-16-3-2-15(23)10-20(16)29-26-21/h2-3,10-11,13-14H,4-9,12H2,1H3
InChIKeyFNRRHBXSSQNLPH-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.10
Rot. Bonds4

About 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one

7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 45483269) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID45483269
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCSc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIInChI=1S/C22H23FN4O2S/c1-30-22-24-11-17-18(25-22)8-13(9-19(17)28)12-27-6-4-14(5-7-27)21-16-3-2-15(23)10-20(16)29-26-21/h2-3,10-11,13-14H,4-9,12H2,1H3
InChIKeyFNRRHBXSSQNLPH-UHFFFAOYSA-N
XLogP4.10
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one with MolForge

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Related Compounds

6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine
CID 167088716
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 24900557
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 45483190
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-7,8-dihydro-6H-quinazolin-5-one
CID 45483261
7-(4-Methylpyrimidin-5-yl)-3-phenyl-1,2-benzoxazole
CID 71544263
5-Fluoro-3-[1-[6-(2-methoxypyrimidin-5-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole
CID 89628109
US10745401, Example 143
CID 146344672
2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)-1-(4-(5-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethanone
CID 1179317
4-({2-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-2-oxoethyl}thio)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 1285689
US10745401, Example 88
CID 146343518
US10745401, Example 114
CID 146343524
US10745401, Example 193
CID 146343528

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one (CID 45483269) is 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one is CSc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O.
What is the InChIKey of 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is FNRRHBXSSQNLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-30-22-24-11-17-18(25-22)8-13(9-19(17)28)12-27-6-4-14(5-7-27)21-16-3-2-15(23)10-20(16)29-26-21/h2-3,10-11,13-14H,4-9,12H2,1H3.
What are the key properties of 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one?
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 426.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 45483269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).