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

C21H26N2O3 — CID 43816327

IUPACN-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C21H26N2O3/c1-13-20(25)23(17-4-2-3-5-18(17)26-13)12-19(24)22-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,22,24)
InChIKeySABHPGICGJVVJE-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.89
Rot. Bonds3

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

N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 43816327) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID43816327
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C21H26N2O3/c1-13-20(25)23(17-4-2-3-5-18(17)26-13)12-19(24)22-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,22,24)
InChIKeySABHPGICGJVVJE-UHFFFAOYSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 43816327) is N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC1Oc2ccccc2N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is SABHPGICGJVVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-20(25)23(17-4-2-3-5-18(17)26-13)12-19(24)22-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,22,24).
What are the key properties of N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 354.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 43816327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).