cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate

C16H18BrNO4 — CID 38952986

IUPACcyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)OC1CCCCC1
InChIInChI=1S/C16H18BrNO4/c17-11-6-7-13-14(8-11)21-10-15(19)18(13)9-16(20)22-12-4-2-1-3-5-12/h6-8,12H,1-5,9-10H2
InChIKeyRIEUDABCWHJXQH-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.05
Rot. Bonds3

About cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate

cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 38952986) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID38952986
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Namecyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)OC1CCCCC1
InChIInChI=1S/C16H18BrNO4/c17-11-6-7-13-14(8-11)21-10-15(19)18(13)9-16(20)22-12-4-2-1-3-5-12/h6-8,12H,1-5,9-10H2
InChIKeyRIEUDABCWHJXQH-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one
CID 51943726
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55917101
(2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38959105
1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119137730
7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55898140
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenoxyphenyl)acetamide
CID 38957191
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119552726
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 78872494

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 38952986) is cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate is O=C(CN1C(=O)COc2cc(Br)ccc21)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is RIEUDABCWHJXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c17-11-6-7-13-14(8-11)21-10-15(19)18(13)9-16(20)22-12-4-2-1-3-5-12/h6-8,12H,1-5,9-10H2.
What are the key properties of cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate?
cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 368.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 38952986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).