5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one

C16H14BrFN2O — CID 18444521

IUPAC5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one
SMILESCN1Cc2c(Br)cccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H14BrFN2O/c1-19-10-13-14(17)3-2-4-15(13)20(16(19)21)9-11-5-7-12(18)8-6-11/h2-8H,9-10H2,1H3
InChIKeyIMDMJWBMNJCALW-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.16
Rot. Bonds2

About 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one

5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one (PubChem CID 18444521) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one
PubChem CID18444521
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one
SMILESCN1Cc2c(Br)cccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H14BrFN2O/c1-19-10-13-14(17)3-2-4-15(13)20(16(19)21)9-11-5-7-12(18)8-6-11/h2-8H,9-10H2,1H3
InChIKeyIMDMJWBMNJCALW-UHFFFAOYSA-N
XLogP4.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one?
The IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one (CID 18444521) is 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one.
What is the SMILES notation for 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one?
The canonical SMILES for 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one is CN1Cc2c(Br)cccc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one?
The InChIKey is IMDMJWBMNJCALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-19-10-13-14(17)3-2-4-15(13)20(16(19)21)9-11-5-7-12(18)8-6-11/h2-8H,9-10H2,1H3.
What are the key properties of 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one?
5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one has a molecular weight of 349.20 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one is sourced from PubChem (CID 18444521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).