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

C23H29F4N3O3S — CID 138696955

IUPAC5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCN(CCC(F)(F)F)CC3)cc(F)c12
InChIInChI=1S/C23H29F4N3O3S/c24-18-11-16(33-13-15-1-6-30(7-2-15)8-5-23(25,26)27)12-19-21(18)22(31)29-20(28-19)14-34-17-3-9-32-10-4-17/h11-12,15,17H,1-10,13-14H2,(H,28,29,31)
InChIKeyOTIQGVZPNWTGQQ-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.52
Rot. Bonds8

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

5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 138696955) has the molecular formula C23H29F4N3O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
PubChem CID138696955
Molecular FormulaC23H29F4N3O3S
Molecular Weight503.56 g/mol
Exact Mass503.19
IUPAC Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCN(CCC(F)(F)F)CC3)cc(F)c12
InChIInChI=1S/C23H29F4N3O3S/c24-18-11-16(33-13-15-1-6-30(7-2-15)8-5-23(25,26)27)12-19-21(18)22(31)29-20(28-19)14-34-17-3-9-32-10-4-17/h11-12,15,17H,1-10,13-14H2,(H,28,29,31)
InChIKeyOTIQGVZPNWTGQQ-UHFFFAOYSA-N
XLogP4.52
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one (CID 138696955) is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCN(CCC(F)(F)F)CC3)cc(F)c12.
What is the InChIKey of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
The InChIKey is OTIQGVZPNWTGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N3O3S/c24-18-11-16(33-13-15-1-6-30(7-2-15)8-5-23(25,26)27)12-19-21(18)22(31)29-20(28-19)14-34-17-3-9-32-10-4-17/h11-12,15,17H,1-10,13-14H2,(H,28,29,31).
What are the key properties of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one has a molecular weight of 503.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 138696955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).