7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one

C12H11BrClFN4O — CID 122607362

IUPAC7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one
SMILESO=c1nc(N2CCNCC2)c2cc(Cl)c(Br)c(F)c2[nH]1
InChIInChI=1S/C12H11BrClFN4O/c13-8-7(14)5-6-10(9(8)15)17-12(20)18-11(6)19-3-1-16-2-4-19/h5,16H,1-4H2,(H,17,18,20)
InChIKeyKXVDMFHGFNKYKI-UHFFFAOYSA-N
MW361.60 g/mol
LogP1.89
Rot. Bonds1

About 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one

7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one (PubChem CID 122607362) has the molecular formula C12H11BrClFN4O and a molecular weight of 361.60 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one.

Molecular Properties

Compound Name7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one
PubChem CID122607362
Molecular FormulaC12H11BrClFN4O
Molecular Weight361.60 g/mol
Exact Mass359.98
IUPAC Name7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one
SMILESO=c1nc(N2CCNCC2)c2cc(Cl)c(Br)c(F)c2[nH]1
InChIInChI=1S/C12H11BrClFN4O/c13-8-7(14)5-6-10(9(8)15)17-12(20)18-11(6)19-3-1-16-2-4-19/h5,16H,1-4H2,(H,17,18,20)
InChIKeyKXVDMFHGFNKYKI-UHFFFAOYSA-N
XLogP1.89
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.60
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one?
The IUPAC name of 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one (CID 122607362) is 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one.
What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one?
The canonical SMILES for 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one is O=c1nc(N2CCNCC2)c2cc(Cl)c(Br)c(F)c2[nH]1.
What is the InChIKey of 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one?
The InChIKey is KXVDMFHGFNKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN4O/c13-8-7(14)5-6-10(9(8)15)17-12(20)18-11(6)19-3-1-16-2-4-19/h5,16H,1-4H2,(H,17,18,20).
What are the key properties of 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one?
7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one has a molecular weight of 361.60 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-8-fluoro-4-piperazin-1-yl-1H-quinazolin-2-one is sourced from PubChem (CID 122607362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).