6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one

C16H16BrN3O2 — CID 110831677

IUPAC6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one
SMILESCCC1Oc2ccc(N)nc2N(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C16H16BrN3O2/c1-2-12-16(21)20(9-10-3-5-11(17)6-4-10)15-13(22-12)7-8-14(18)19-15/h3-8,12H,2,9H2,1H3,(H2,18,19)
InChIKeyQOJUJTKXGCBNPU-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.13
Rot. Bonds3

About 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one

6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 110831677) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one
PubChem CID110831677
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one
SMILESCCC1Oc2ccc(N)nc2N(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C16H16BrN3O2/c1-2-12-16(21)20(9-10-3-5-11(17)6-4-10)15-13(22-12)7-8-14(18)19-15/h3-8,12H,2,9H2,1H3,(H2,18,19)
InChIKeyQOJUJTKXGCBNPU-UHFFFAOYSA-N
XLogP3.13
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one (CID 110831677) is 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one is CCC1Oc2ccc(N)nc2N(Cc2ccc(Br)cc2)C1=O.
What is the InChIKey of 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is QOJUJTKXGCBNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-2-12-16(21)20(9-10-3-5-11(17)6-4-10)15-13(22-12)7-8-14(18)19-15/h3-8,12H,2,9H2,1H3,(H2,18,19).
What are the key properties of 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one?
6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 362.23 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[(4-bromophenyl)methyl]-2-ethylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 110831677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).