6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

C16H18FN3O3 — CID 11845613

IUPAC6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
SMILESO=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C16H18FN3O3/c17-10-3-4-13-12(6-10)16(23)20(9-19-13)8-11(21)7-14-15(22)2-1-5-18-14/h3-4,6,9,14-15,18,22H,1-2,5,7-8H2/t14-,15+/m1/s1
InChIKeyJJKOQFAPVCZOQC-CABCVRRESA-N
MW319.34 g/mol
LogP0.61
Rot. Bonds4

About 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one (PubChem CID 11845613) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
PubChem CID11845613
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
SMILESO=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C16H18FN3O3/c17-10-3-4-13-12(6-10)16(23)20(9-19-13)8-11(21)7-14-15(22)2-1-5-18-14/h3-4,6,9,14-15,18,22H,1-2,5,7-8H2/t14-,15+/m1/s1
InChIKeyJJKOQFAPVCZOQC-CABCVRRESA-N
XLogP0.61
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?
The IUPAC name of 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one (CID 11845613) is 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one is O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(F)cc2c1=O.
What is the InChIKey of 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?
The InChIKey is JJKOQFAPVCZOQC-CABCVRRESA-N. The full InChI is InChI=1S/C16H18FN3O3/c17-10-3-4-13-12(6-10)16(23)20(9-19-13)8-11(21)7-14-15(22)2-1-5-18-14/h3-4,6,9,14-15,18,22H,1-2,5,7-8H2/t14-,15+/m1/s1.
What are the key properties of 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?
6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one has a molecular weight of 319.34 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 11845613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).