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

C23H30FN3O4S — CID 138697261

IUPAC5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCN(C4COC4)CC3)cc(F)c12
InChIInChI=1S/C23H30FN3O4S/c24-19-9-17(31-11-15-1-5-27(6-2-15)16-12-30-13-16)10-20-22(19)23(28)26-21(25-20)14-32-18-3-7-29-8-4-18/h9-10,15-16,18H,1-8,11-14H2,(H,25,26,28)
InChIKeyCUFIADNATMQHPM-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.96
Rot. Bonds7

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

5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 138697261) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
PubChem CID138697261
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCN(C4COC4)CC3)cc(F)c12
InChIInChI=1S/C23H30FN3O4S/c24-19-9-17(31-11-15-1-5-27(6-2-15)16-12-30-13-16)10-20-22(19)23(28)26-21(25-20)14-32-18-3-7-29-8-4-18/h9-10,15-16,18H,1-8,11-14H2,(H,25,26,28)
InChIKeyCUFIADNATMQHPM-UHFFFAOYSA-N
XLogP2.96
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one (CID 138697261) is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CCN(C4COC4)CC3)cc(F)c12.
What is the InChIKey of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
The InChIKey is CUFIADNATMQHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c24-19-9-17(31-11-15-1-5-27(6-2-15)16-12-30-13-16)10-20-22(19)23(28)26-21(25-20)14-32-18-3-7-29-8-4-18/h9-10,15-16,18H,1-8,11-14H2,(H,25,26,28).
What are the key properties of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one?
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one has a molecular weight of 463.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 138697261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).