6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

C16H14BrFN2O — CID 82009227

IUPAC6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Br)c3cccc(F)c3)ccc2NC1=O
InChIInChI=1S/C16H14BrFN2O/c1-20-9-12-7-11(5-6-14(12)19-16(20)21)15(17)10-3-2-4-13(18)8-10/h2-8,15H,9H2,1H3,(H,19,21)
InChIKeyLNGUFADEPBRMLD-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.29
Rot. Bonds2

About 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 82009227) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID82009227
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Br)c3cccc(F)c3)ccc2NC1=O
InChIInChI=1S/C16H14BrFN2O/c1-20-9-12-7-11(5-6-14(12)19-16(20)21)15(17)10-3-2-4-13(18)8-10/h2-8,15H,9H2,1H3,(H,19,21)
InChIKeyLNGUFADEPBRMLD-UHFFFAOYSA-N
XLogP4.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (CID 82009227) is 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(Br)c3cccc(F)c3)ccc2NC1=O.
What is the InChIKey of 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is LNGUFADEPBRMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-20-9-12-7-11(5-6-14(12)19-16(20)21)15(17)10-3-2-4-13(18)8-10/h2-8,15H,9H2,1H3,(H,19,21).
What are the key properties of 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 349.20 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82009227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).