2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide

C21H23BrN2O4 — CID 39466294

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
SMILESCC(C)Oc1ccc(CCNC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1
InChIInChI=1S/C21H23BrN2O4/c1-14(2)28-17-6-3-15(4-7-17)9-10-23-20(25)12-24-18-8-5-16(22)11-19(18)27-13-21(24)26/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,25)
InChIKeyFOIJBLIFUHXHJA-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.32
Rot. Bonds7

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide (PubChem CID 39466294) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
PubChem CID39466294
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
SMILESCC(C)Oc1ccc(CCNC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1
InChIInChI=1S/C21H23BrN2O4/c1-14(2)28-17-6-3-15(4-7-17)9-10-23-20(25)12-24-18-8-5-16(22)11-19(18)27-13-21(24)26/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,25)
InChIKeyFOIJBLIFUHXHJA-UHFFFAOYSA-N
XLogP3.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
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-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
CID 52589597
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803140
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 126459616
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
2-[4-[2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255406
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
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide (CID 39466294) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide is CC(C)Oc1ccc(CCNC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide?
The InChIKey is FOIJBLIFUHXHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-14(2)28-17-6-3-15(4-7-17)9-10-23-20(25)12-24-18-8-5-16(22)11-19(18)27-13-21(24)26/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,25).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide has a molecular weight of 447.33 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 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-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide is sourced from PubChem (CID 39466294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).