5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one

C17H15BrFN3O2 — CID 155463928

IUPAC5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one
SMILESCOc1ccc(CN(C)c2nc3c(F)ccc(Br)c3c(=O)[nH]2)cc1
InChIInChI=1S/C17H15BrFN3O2/c1-22(9-10-3-5-11(24-2)6-4-10)17-20-15-13(19)8-7-12(18)14(15)16(23)21-17/h3-8H,9H2,1-2H3,(H,20,21,23)
InChIKeyOQEKIEUPKQBLJD-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.47
Rot. Bonds4

About 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one

5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one (PubChem CID 155463928) has the molecular formula C17H15BrFN3O2 and a molecular weight of 392.23 g/mol. Its IUPAC name is 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one
PubChem CID155463928
Molecular FormulaC17H15BrFN3O2
Molecular Weight392.23 g/mol
Exact Mass391.03
IUPAC Name5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one
SMILESCOc1ccc(CN(C)c2nc3c(F)ccc(Br)c3c(=O)[nH]2)cc1
InChIInChI=1S/C17H15BrFN3O2/c1-22(9-10-3-5-11(24-2)6-4-10)17-20-15-13(19)8-7-12(18)14(15)16(23)21-17/h3-8H,9H2,1-2H3,(H,20,21,23)
InChIKeyOQEKIEUPKQBLJD-UHFFFAOYSA-N
XLogP3.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one?
The IUPAC name of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one (CID 155463928) is 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one is COc1ccc(CN(C)c2nc3c(F)ccc(Br)c3c(=O)[nH]2)cc1.
What is the InChIKey of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one?
The InChIKey is OQEKIEUPKQBLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O2/c1-22(9-10-3-5-11(24-2)6-4-10)17-20-15-13(19)8-7-12(18)14(15)16(23)21-17/h3-8H,9H2,1-2H3,(H,20,21,23).
What are the key properties of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one?
5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one has a molecular weight of 392.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 155463928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).