N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide

C16H18N4O3 — CID 138024236

IUPACN-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCCn1ncc(NC(=O)c2ccc3c(c2)C(=O)NCCO3)c1C
InChIInChI=1S/C16H18N4O3/c1-3-20-10(2)13(9-18-20)19-15(21)11-4-5-14-12(8-11)16(22)17-6-7-23-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,22)(H,19,21)
InChIKeyZYVBKTRNWVWSDD-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.59
Rot. Bonds3

About N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide

N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 138024236) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID138024236
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC NameN-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCCn1ncc(NC(=O)c2ccc3c(c2)C(=O)NCCO3)c1C
InChIInChI=1S/C16H18N4O3/c1-3-20-10(2)13(9-18-20)19-15(21)11-4-5-14-12(8-11)16(22)17-6-7-23-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,22)(H,19,21)
InChIKeyZYVBKTRNWVWSDD-UHFFFAOYSA-N
XLogP1.59
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 138023599
5-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 136565497
7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874112
5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
CID 104525537
2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
CID 166415004
7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525439
7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525497
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide
CID 19394271
7-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525471
7-(5-bromofuran-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525490
7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 113422799

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 138024236) is N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide is CCn1ncc(NC(=O)c2ccc3c(c2)C(=O)NCCO3)c1C.
What is the InChIKey of N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is ZYVBKTRNWVWSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-20-10(2)13(9-18-20)19-15(21)11-4-5-14-12(8-11)16(22)17-6-7-23-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,22)(H,19,21).
What are the key properties of N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 138024236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).