2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one

C14H10BrFN2O — CID 82801471

IUPAC2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(-c3ccc(F)c(Br)c3)ncc21
InChIInChI=1S/C14H10BrFN2O/c15-10-6-8(4-5-11(10)16)14-17-7-9-12(18-14)2-1-3-13(9)19/h4-7H,1-3H2
InChIKeyHELLMBSEZZEBBN-UHFFFAOYSA-N
MW321.15 g/mol
LogP3.56
Rot. Bonds1

About 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one

2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 82801471) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID82801471
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(-c3ccc(F)c(Br)c3)ncc21
InChIInChI=1S/C14H10BrFN2O/c15-10-6-8(4-5-11(10)16)14-17-7-9-12(18-14)2-1-3-13(9)19/h4-7H,1-3H2
InChIKeyHELLMBSEZZEBBN-UHFFFAOYSA-N
XLogP3.56
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one (CID 82801471) is 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one is O=C1CCCc2nc(-c3ccc(F)c(Br)c3)ncc21.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is HELLMBSEZZEBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c15-10-6-8(4-5-11(10)16)14-17-7-9-12(18-14)2-1-3-13(9)19/h4-7H,1-3H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one?
2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 321.15 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 82801471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).