9SF

3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one

Created:2018-07-17
Last modified:  2019-10-23

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count2
Bond Count43
Aromatic Bond Count6
2D diagram of 9SF

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Chemical Component Summary

Name3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)3-[2-oxidanylidene-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
FormulaC16 H19 N3 O3
Molecular Weight301.34
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O
SMILESCACTVS3.385O[CH]1CCCN[CH]1CC(=O)CN2C=Nc3ccccc3C2=O
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)C(=O)N(C=N2)CC(=O)CC3C(CCCN3)O
Canonical SMILESCACTVS3.385 O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3ccccc3C2=O
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C@H](CCCN3)O
InChIInChI1.03 InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
InChIKeyInChI1.03 FWVHWDSCPKXMDB-CABCVRRESA-N

Related Resource References

Resource NameReference
PubChem 9851692
CCDC/CSD WIDQOS