7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one

C16H17ClFN3O2 — CID 138393306

IUPAC7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one
SMILESO=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C16H17ClFN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1
InChIKeyLZMOBHASNVDDQN-JTQLQIEISA-N
MW337.78 g/mol
LogP2.29
Rot. Bonds4

About 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one

7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one (PubChem CID 138393306) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one
PubChem CID138393306
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one
SMILESO=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C16H17ClFN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1
InChIKeyLZMOBHASNVDDQN-JTQLQIEISA-N
XLogP2.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one?
The IUPAC name of 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one (CID 138393306) is 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one is O=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one?
The InChIKey is LZMOBHASNVDDQN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1.
What are the key properties of 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one?
7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one has a molecular weight of 337.78 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 138393306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).