N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide

C16H18N4O3 — CID 136557619

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide
SMILESCC1(C)COc2cc(NC(=O)Cn3cccn3)ccc2NC1=O
InChIInChI=1S/C16H18N4O3/c1-16(2)10-23-13-8-11(4-5-12(13)19-15(16)22)18-14(21)9-20-7-3-6-17-20/h3-8H,9-10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyYEWURSYHZRZRGQ-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.88
Rot. Bonds3

About N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide (PubChem CID 136557619) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide
PubChem CID136557619
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide
SMILESCC1(C)COc2cc(NC(=O)Cn3cccn3)ccc2NC1=O
InChIInChI=1S/C16H18N4O3/c1-16(2)10-23-13-8-11(4-5-12(13)19-15(16)22)18-14(21)9-20-7-3-6-17-20/h3-8H,9-10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyYEWURSYHZRZRGQ-UHFFFAOYSA-N
XLogP1.88
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 136557618
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-methoxyacetamide
CID 40887102
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide
CID 40887031
1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377083
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide
CID 40887100
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
CID 40957304
3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide
CID 40887098
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-ethoxyacetamide
CID 16820497
2-pyrazol-1-yl-N-(1,2,3,4-tetrahydroquinolin-6-yl)acetamide
CID 63282524
N-(3,4-difluorophenyl)-2-pyrazol-1-ylacetamide
CID 39724155
ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
CID 40887756
N,N-dimethyl-3-[(2-pyrazol-1-ylacetyl)amino]benzamide
CID 33366231

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide (CID 136557619) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide is CC1(C)COc2cc(NC(=O)Cn3cccn3)ccc2NC1=O.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide?
The InChIKey is YEWURSYHZRZRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-16(2)10-23-13-8-11(4-5-12(13)19-15(16)22)18-14(21)9-20-7-3-6-17-20/h3-8H,9-10H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide has a molecular weight of 314.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 136557619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).