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

C13H15BrN2O4 — CID 78872400

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
SMILESCC(CO)NC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O4/c1-8(6-17)15-12(18)5-16-10-3-2-9(14)4-11(10)20-7-13(16)19/h2-4,8,17H,5-7H2,1H3,(H,15,18)
InChIKeyPBJMFTDYZVMJDQ-UHFFFAOYSA-N
MW343.18 g/mol
LogP0.67
Rot. Bonds4

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

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide (PubChem CID 78872400) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
PubChem CID78872400
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
SMILESCC(CO)NC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O4/c1-8(6-17)15-12(18)5-16-10-3-2-9(14)4-11(10)20-7-13(16)19/h2-4,8,17H,5-7H2,1H3,(H,15,18)
InChIKeyPBJMFTDYZVMJDQ-UHFFFAOYSA-N
XLogP0.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide
CID 55974456
diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
CID 39403095
N-[(2R)-butan-2-yl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 7495255
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-(methylamino)ethyl]acetamide
CID 119502516
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55691286
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 39718624
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 78872494
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829514
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide (CID 78872400) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide is CC(CO)NC(=O)CN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide?
The InChIKey is PBJMFTDYZVMJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8(6-17)15-12(18)5-16-10-3-2-9(14)4-11(10)20-7-13(16)19/h2-4,8,17H,5-7H2,1H3,(H,15,18).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide has a molecular weight of 343.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide is sourced from PubChem (CID 78872400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).