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

C20H23BrN2O3 — CID 78872494

IUPACN-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H23BrN2O3/c21-15-1-2-16-17(8-15)26-10-19(25)23(16)9-18(24)22-20-13-4-11-3-12(6-13)7-14(20)5-11/h1-2,8,11-14,20H,3-7,9-10H2,(H,22,24)
InChIKeyDOBMEVHEBOBZTJ-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.12
Rot. Bonds3

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

N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 78872494) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID78872494
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC NameN-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H23BrN2O3/c21-15-1-2-16-17(8-15)26-10-19(25)23(16)9-18(24)22-20-13-4-11-3-12(6-13)7-14(20)5-11/h1-2,8,11-14,20H,3-7,9-10H2,(H,22,24)
InChIKeyDOBMEVHEBOBZTJ-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.12
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-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 55687411
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-(1-hydroxypropan-2-yl)acetamide
CID 78872400
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-(4-methyl-2-pyridinyl)acetamide
CID 39718624
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
N-cyclopentyl-2-(7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82063564
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 55892124
cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38952986

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 78872494) is N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2cc(Br)ccc21)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is DOBMEVHEBOBZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c21-15-1-2-16-17(8-15)26-10-19(25)23(16)9-18(24)22-20-13-4-11-3-12(6-13)7-14(20)5-11/h1-2,8,11-14,20H,3-7,9-10H2,(H,22,24).
What are the key properties of N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 419.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 78872494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).