5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

C16H17F2N3O3 — CID 15949380

IUPAC5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
SMILESO=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(F)c(F)c2c1=O
InChIInChI=1S/C16H17F2N3O3/c17-10-3-4-11-14(15(10)18)16(24)21(8-20-11)7-9(22)6-12-13(23)2-1-5-19-12/h3-4,8,12-13,19,23H,1-2,5-7H2/t12-,13+/m1/s1
InChIKeyXECCXKKOAMMTED-OLZOCXBDSA-N
MW337.33 g/mol
LogP0.75
Rot. Bonds4

About 5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one (PubChem CID 15949380) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
PubChem CID15949380
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
SMILESO=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(F)c(F)c2c1=O
InChIInChI=1S/C16H17F2N3O3/c17-10-3-4-11-14(15(10)18)16(24)21(8-20-11)7-9(22)6-12-13(23)2-1-5-19-12/h3-4,8,12-13,19,23H,1-2,5-7H2/t12-,13+/m1/s1
InChIKeyXECCXKKOAMMTED-OLZOCXBDSA-N
XLogP0.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?
The IUPAC name of 5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one (CID 15949380) is 5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?
The canonical SMILES for 5,6-difluoro-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)c(F)c2c1=O.
What is the InChIKey of 5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?
The InChIKey is XECCXKKOAMMTED-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c17-10-3-4-11-14(15(10)18)16(24)21(8-20-11)7-9(22)6-12-13(23)2-1-5-19-12/h3-4,8,12-13,19,23H,1-2,5-7H2/t12-,13+/m1/s1.
What are the key properties of 5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?
5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one has a molecular weight of 337.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 15949380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).