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

C16H17BrClN3O2 — CID 132918666

IUPAC7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one
SMILESO=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C16H17BrClN3O2/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
InChIKeyVMVVTUMQBKORTA-JTQLQIEISA-N
MW398.69 g/mol
LogP2.91
Rot. Bonds4

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

7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one (PubChem CID 132918666) has the molecular formula C16H17BrClN3O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one
PubChem CID132918666
Molecular FormulaC16H17BrClN3O2
Molecular Weight398.69 g/mol
Exact Mass397.02
IUPAC Name7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one
SMILESO=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C16H17BrClN3O2/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
InChIKeyVMVVTUMQBKORTA-JTQLQIEISA-N
XLogP2.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 456390
CID 456390
CID 62894
CID 62894
CID 46905589
CID 46905589
CID 11591339
CID 11591339
CID 400772
CID 400772
CID 62891
CID 62891
CID 62893
CID 62893
CID 400771
CID 400771
CID 168285664
CID 168285664
CID 23623921
CID 23623921
CID 60196305
CID 60196305
CID 89701654
CID 89701654

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one (CID 132918666) is 7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one is O=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of 7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one?
The InChIKey is VMVVTUMQBKORTA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17BrClN3O2/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-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one?
7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one has a molecular weight of 398.69 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3-[2-oxo-3-[(2S)-piperidin-2-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 132918666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).