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

C22H28F3N3O3S — CID 138696584

IUPAC7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCCN(CC(F)F)C3)cc(F)c12
InChIInChI=1S/C22H28F3N3O3S/c23-17-8-15(31-12-14-2-1-5-28(10-14)11-19(24)25)9-18-21(17)22(29)27-20(26-18)13-32-16-3-6-30-7-4-16/h8-9,14,16,19H,1-7,10-13H2,(H,26,27,29)
InChIKeyPIXIAKBYMUZYPZ-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.83
Rot. Bonds8

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

7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696584) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is 7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696584
Molecular FormulaC22H28F3N3O3S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Name7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCCN(CC(F)F)C3)cc(F)c12
InChIInChI=1S/C22H28F3N3O3S/c23-17-8-15(31-12-14-2-1-5-28(10-14)11-19(24)25)9-18-21(17)22(29)27-20(26-18)13-32-16-3-6-30-7-4-16/h8-9,14,16,19H,1-7,10-13H2,(H,26,27,29)
InChIKeyPIXIAKBYMUZYPZ-UHFFFAOYSA-N
XLogP3.83
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 170749259
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696589
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138697261
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138696955
2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
CID 170749749
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413
5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696698
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861
7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749301
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748980

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696584) is 7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCCN(CC(F)F)C3)cc(F)c12.
What is the InChIKey of 7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is PIXIAKBYMUZYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3S/c23-17-8-15(31-12-14-2-1-5-28(10-14)11-19(24)25)9-18-21(17)22(29)27-20(26-18)13-32-16-3-6-30-7-4-16/h8-9,14,16,19H,1-7,10-13H2,(H,26,27,29).
What are the key properties of 7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 471.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).