5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C21H27F2N3O3S — CID 138696589

IUPAC5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)C(F)C1
InChIInChI=1S/C21H27F2N3O3S/c1-26-5-2-13(17(23)10-26)11-29-14-8-16(22)20-18(9-14)24-19(25-21(20)27)12-30-15-3-6-28-7-4-15/h8-9,13,15,17H,2-7,10-12H2,1H3,(H,24,25,27)
InChIKeyKHBCTYANJVPVHB-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.14
Rot. Bonds6

About 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696589) has the molecular formula C21H27F2N3O3S and a molecular weight of 439.53 g/mol. Its IUPAC name is 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696589
Molecular FormulaC21H27F2N3O3S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)C(F)C1
InChIInChI=1S/C21H27F2N3O3S/c1-26-5-2-13(17(23)10-26)11-29-14-8-16(22)20-18(9-14)24-19(25-21(20)27)12-30-15-3-6-28-7-4-15/h8-9,13,15,17H,2-7,10-12H2,1H3,(H,24,25,27)
InChIKeyKHBCTYANJVPVHB-UHFFFAOYSA-N
XLogP3.14
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one with MolForge

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Related Compounds

7-(Cyclopropylmethoxy)-5-fluoro-2-(((trans-4-hydroxycyclohexyl)thio)methyl)quinazolin-4(1H)-one
CID 138696916
CID 138697188
CID 138697188
7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
CID 171479817
7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
CID 171479838
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
CID 176912130
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one
CID 176912134
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one
CID 176912140
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one
CID 176912143
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one
CID 176912160
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one
CID 176912162
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one
CID 176912164
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
CID 178308505

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696589) is 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)C(F)C1.
What is the InChIKey of 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is KHBCTYANJVPVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3S/c1-26-5-2-13(17(23)10-26)11-29-14-8-16(22)20-18(9-14)24-19(25-21(20)27)12-30-15-3-6-28-7-4-15/h8-9,13,15,17H,2-7,10-12H2,1H3,(H,24,25,27).
What are the key properties of 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 439.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).