N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide

C20H19N3O3 — CID 138319675

IUPACN-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide
SMILESCOc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2
InChIInChI=1S/C20H19N3O3/c1-13(24)21-15-8-7-14-11-23-16(12-26-20(14)9-15)10-18(22-23)17-5-3-4-6-19(17)25-2/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyIFOIINXSFCQLOV-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.46
Rot. Bonds3

About N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide

N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide (PubChem CID 138319675) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide
PubChem CID138319675
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide
SMILESCOc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2
InChIInChI=1S/C20H19N3O3/c1-13(24)21-15-8-7-14-11-23-16(12-26-20(14)9-15)10-18(22-23)17-5-3-4-6-19(17)25-2/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyIFOIINXSFCQLOV-UHFFFAOYSA-N
XLogP3.46
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide?
The IUPAC name of N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide (CID 138319675) is N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide is COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2.
What is the InChIKey of N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide?
The InChIKey is IFOIINXSFCQLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13(24)21-15-8-7-14-11-23-16(12-26-20(14)9-15)10-18(22-23)17-5-3-4-6-19(17)25-2/h3-10H,11-12H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide?
N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide has a molecular weight of 349.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide is sourced from PubChem (CID 138319675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).