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

C17H14BrFN2O4 — CID 55796595

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1F
InChIInChI=1S/C17H14BrFN2O4/c1-24-14-5-3-11(7-12(14)19)20-16(22)8-21-13-4-2-10(18)6-15(13)25-9-17(21)23/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyYRRVHJOGDMXCGA-UHFFFAOYSA-N
MW409.21 g/mol
LogP2.96
Rot. Bonds4

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

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide (PubChem CID 55796595) has the molecular formula C17H14BrFN2O4 and a molecular weight of 409.21 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
PubChem CID55796595
Molecular FormulaC17H14BrFN2O4
Molecular Weight409.21 g/mol
Exact Mass408.01
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1F
InChIInChI=1S/C17H14BrFN2O4/c1-24-14-5-3-11(7-12(14)19)20-16(22)8-21-13-4-2-10(18)6-15(13)25-9-17(21)23/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyYRRVHJOGDMXCGA-UHFFFAOYSA-N
XLogP2.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.21
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 39464003
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 38981284
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-(4-methyl-2-pyridinyl)acetamide
CID 39718624
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-phenoxyphenyl)acetamide
CID 38957191
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 51046883
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55691286
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
CID 39403095

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide (CID 55796595) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1F.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is YRRVHJOGDMXCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O4/c1-24-14-5-3-11(7-12(14)19)20-16(22)8-21-13-4-2-10(18)6-15(13)25-9-17(21)23/h2-7H,8-9H2,1H3,(H,20,22).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 409.21 g/mol, XLogP of 2.96, 4 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-(3-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 55796595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).