N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide

C16H17ClN4O3 — CID 91632329

IUPACN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)NCCN1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C16H17ClN4O3/c17-13-2-3-14-12(8-13)9-20(16(23)11-24-14)7-5-18-15(22)10-21-6-1-4-19-21/h1-4,6,8H,5,7,9-11H2,(H,18,22)
InChIKeyGXXIADZDJSDQCO-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.07
Rot. Bonds5

About N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide

N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide (PubChem CID 91632329) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide
PubChem CID91632329
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC NameN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)NCCN1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C16H17ClN4O3/c17-13-2-3-14-12(8-13)9-20(16(23)11-24-14)7-5-18-15(22)10-21-6-1-4-19-21/h1-4,6,8H,5,7,9-11H2,(H,18,22)
InChIKeyGXXIADZDJSDQCO-UHFFFAOYSA-N
XLogP1.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide (CID 91632329) is N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide is O=C(Cn1cccn1)NCCN1Cc2cc(Cl)ccc2OCC1=O.
What is the InChIKey of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide?
The InChIKey is GXXIADZDJSDQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c17-13-2-3-14-12(8-13)9-20(16(23)11-24-14)7-5-18-15(22)10-21-6-1-4-19-21/h1-4,6,8H,5,7,9-11H2,(H,18,22).
What are the key properties of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide?
N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide has a molecular weight of 348.79 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 91632329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).