2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide

C13H15BrN2O3 — CID 39043950

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-2-5-15-12(17)7-16-10-4-3-9(14)6-11(10)19-8-13(16)18/h3-4,6H,2,5,7-8H2,1H3,(H,15,17)
InChIKeyNUCXCVAGLUWKFM-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.70
Rot. Bonds4

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide (PubChem CID 39043950) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
PubChem CID39043950
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-2-5-15-12(17)7-16-10-4-3-9(14)6-11(10)19-8-13(16)18/h3-4,6H,2,5,7-8H2,1H3,(H,15,17)
InChIKeyNUCXCVAGLUWKFM-UHFFFAOYSA-N
XLogP1.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
CID 39403095
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119447411
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803140
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide
CID 60592083
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 38981284

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide (CID 39043950) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide is CCCNC(=O)CN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide?
The InChIKey is NUCXCVAGLUWKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-5-15-12(17)7-16-10-4-3-9(14)6-11(10)19-8-13(16)18/h3-4,6H,2,5,7-8H2,1H3,(H,15,17).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide has a molecular weight of 327.18 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide is sourced from PubChem (CID 39043950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).