1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone

C16H17BrN2O3 — CID 126824870

IUPAC1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CC(C)(C)Oc3cc(Br)ccc32)no1
InChIInChI=1S/C16H17BrN2O3/c1-10-6-12(18-22-10)8-15(20)19-9-16(2,3)21-14-7-11(17)4-5-13(14)19/h4-7H,8-9H2,1-3H3
InChIKeyLTVWVBXOTKTRAQ-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.49
Rot. Bonds2

About 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone

1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone (PubChem CID 126824870) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
PubChem CID126824870
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CC(C)(C)Oc3cc(Br)ccc32)no1
InChIInChI=1S/C16H17BrN2O3/c1-10-6-12(18-22-10)8-15(20)19-9-16(2,3)21-14-7-11(17)4-5-13(14)19/h4-7H,8-9H2,1-3H3
InChIKeyLTVWVBXOTKTRAQ-UHFFFAOYSA-N
XLogP3.49
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
The IUPAC name of 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone (CID 126824870) is 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
The canonical SMILES for 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone is Cc1cc(CC(=O)N2CC(C)(C)Oc3cc(Br)ccc32)no1.
What is the InChIKey of 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
The InChIKey is LTVWVBXOTKTRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-10-6-12(18-22-10)8-15(20)19-9-16(2,3)21-14-7-11(17)4-5-13(14)19/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone has a molecular weight of 365.23 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 126824870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).