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

C26H38FN5O3S — CID 170749259

IUPAC5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCN(CCN4CCNCC4)CC3)cc(F)c12
InChIInChI=1S/C26H38FN5O3S/c27-22-15-20(35-17-19-1-7-31(8-2-19)11-12-32-9-5-28-6-10-32)16-23-25(22)26(33)30-24(29-23)18-36-21-3-13-34-14-4-21/h15-16,19,21,28H,1-14,17-18H2,(H,29,30,33)
InChIKeyYUEAJUDQXJGHIM-UHFFFAOYSA-N
MW519.69 g/mol
LogP2.47
Rot. Bonds9

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

5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 170749259) has the molecular formula C26H38FN5O3S and a molecular weight of 519.69 g/mol. Its IUPAC name is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
PubChem CID170749259
Molecular FormulaC26H38FN5O3S
Molecular Weight519.69 g/mol
Exact Mass519.27
IUPAC Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCN(CCN4CCNCC4)CC3)cc(F)c12
InChIInChI=1S/C26H38FN5O3S/c27-22-15-20(35-17-19-1-7-31(8-2-19)11-12-32-9-5-28-6-10-32)16-23-25(22)26(33)30-24(29-23)18-36-21-3-13-34-14-4-21/h15-16,19,21,28H,1-14,17-18H2,(H,29,30,33)
InChIKeyYUEAJUDQXJGHIM-UHFFFAOYSA-N
XLogP2.47
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)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-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one (CID 170749259) is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCN(CCN4CCNCC4)CC3)cc(F)c12.
What is the InChIKey of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
The InChIKey is YUEAJUDQXJGHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN5O3S/c27-22-15-20(35-17-19-1-7-31(8-2-19)11-12-32-9-5-28-6-10-32)16-23-25(22)26(33)30-24(29-23)18-36-21-3-13-34-14-4-21/h15-16,19,21,28H,1-14,17-18H2,(H,29,30,33).
What are the key properties of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one has a molecular weight of 519.69 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 170749259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).