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

C18H22N4O3 — CID 136557618

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)n1
InChIInChI=1S/C18H22N4O3/c1-11-7-12(2)22(21-11)9-16(23)19-13-5-6-14-15(8-13)25-10-18(3,4)17(24)20-14/h5-8H,9-10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyXJJOVOZQWZREEK-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.50
Rot. Bonds3

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

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 136557618) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID136557618
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)n1
InChIInChI=1S/C18H22N4O3/c1-11-7-12(2)22(21-11)9-16(23)19-13-5-6-14-15(8-13)25-10-18(3,4)17(24)20-14/h5-8H,9-10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyXJJOVOZQWZREEK-UHFFFAOYSA-N
XLogP2.50
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.50
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-pyrazol-1-ylacetamide
CID 136557619
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
2-[4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]phenyl]acetic acid
CID 43648219
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide
CID 40887100
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
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-8-yl)ethanesulfonamide
CID 40957304
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-ethoxyacetamide
CID 16820497
ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
CID 40887756
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
CID 103791396
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 43431779

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 136557618) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)n1.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is XJJOVOZQWZREEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-7-12(2)22(21-11)9-16(23)19-13-5-6-14-15(8-13)25-10-18(3,4)17(24)20-14/h5-8H,9-10H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 342.40 g/mol, XLogP of 2.50, 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-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 136557618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).