7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one

C17H14BrClN2O3 — CID 67547614

IUPAC7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
SMILESCC(C(=O)c1cnc2c(c1)N(C)C(=O)CO2)c1ccc(Br)cc1Cl
InChIInChI=1S/C17H14BrClN2O3/c1-9(12-4-3-11(18)6-13(12)19)16(23)10-5-14-17(20-7-10)24-8-15(22)21(14)2/h3-7,9H,8H2,1-2H3
InChIKeySZKCYQFJDDZSNT-UHFFFAOYSA-N
MW409.67 g/mol
LogP3.84
Rot. Bonds3

About 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one

7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 67547614) has the molecular formula C17H14BrClN2O3 and a molecular weight of 409.67 g/mol. Its IUPAC name is 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
PubChem CID67547614
Molecular FormulaC17H14BrClN2O3
Molecular Weight409.67 g/mol
Exact Mass407.99
IUPAC Name7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
SMILESCC(C(=O)c1cnc2c(c1)N(C)C(=O)CO2)c1ccc(Br)cc1Cl
InChIInChI=1S/C17H14BrClN2O3/c1-9(12-4-3-11(18)6-13(12)19)16(23)10-5-14-17(20-7-10)24-8-15(22)21(14)2/h3-7,9H,8H2,1-2H3
InChIKeySZKCYQFJDDZSNT-UHFFFAOYSA-N
XLogP3.84
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one (CID 67547614) is 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one is CC(C(=O)c1cnc2c(c1)N(C)C(=O)CO2)c1ccc(Br)cc1Cl.
What is the InChIKey of 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is SZKCYQFJDDZSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3/c1-9(12-4-3-11(18)6-13(12)19)16(23)10-5-14-17(20-7-10)24-8-15(22)21(14)2/h3-7,9H,8H2,1-2H3.
What are the key properties of 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 409.67 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-bromo-2-chlorophenyl)propanoyl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 67547614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).