N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide

C19H18BrN3O4 — CID 38983847

IUPACN-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
SMILESO=C(CNC(=O)CN1C(=O)COc2cc(Br)ccc21)NCc1ccccc1
InChIInChI=1S/C19H18BrN3O4/c20-14-6-7-15-16(8-14)27-12-19(26)23(15)11-18(25)22-10-17(24)21-9-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,21,24)(H,22,25)
InChIKeyZFVKNDPBGUBJPJ-UHFFFAOYSA-N
MW432.27 g/mol
LogP1.61
Rot. Bonds6

About N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide

N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide (PubChem CID 38983847) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
PubChem CID38983847
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC NameN-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
SMILESO=C(CNC(=O)CN1C(=O)COc2cc(Br)ccc21)NCc1ccccc1
InChIInChI=1S/C19H18BrN3O4/c20-14-6-7-15-16(8-14)27-12-19(26)23(15)11-18(25)22-10-17(24)21-9-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,21,24)(H,22,25)
InChIKeyZFVKNDPBGUBJPJ-UHFFFAOYSA-N
XLogP1.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 51.61
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-(2-phenylethyl)acetamide
CID 38952079
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
N-(2-benzylphenyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 38956965
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-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 46473889
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 11611563
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-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 55892124
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylethoxy)phenyl]acetamide
CID 38983455
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-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 55687904

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide (CID 38983847) is N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide is O=C(CNC(=O)CN1C(=O)COc2cc(Br)ccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide?
The InChIKey is ZFVKNDPBGUBJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c20-14-6-7-15-16(8-14)27-12-19(26)23(15)11-18(25)22-10-17(24)21-9-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,21,24)(H,22,25).
What are the key properties of N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide?
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide has a molecular weight of 432.27 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide is sourced from PubChem (CID 38983847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).