N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

C21H21N3O3 — CID 45226832

IUPACN-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2)C1)NCc1ccon1
InChIInChI=1S/C21H21N3O3/c25-21(22-12-18-10-11-26-23-18)15-24-13-17-8-4-5-9-19(17)27-20(14-24)16-6-2-1-3-7-16/h1-11,20H,12-15H2,(H,22,25)
InChIKeyIUPRQKMSHMWHTF-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.93
Rot. Bonds5

About N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (PubChem CID 45226832) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
PubChem CID45226832
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2)C1)NCc1ccon1
InChIInChI=1S/C21H21N3O3/c25-21(22-12-18-10-11-26-23-18)15-24-13-17-8-4-5-9-19(17)27-20(14-24)16-6-2-1-3-7-16/h1-11,20H,12-15H2,(H,22,25)
InChIKeyIUPRQKMSHMWHTF-UHFFFAOYSA-N
XLogP2.93
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The IUPAC name of N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (CID 45226832) is N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.
What is the SMILES notation for N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The canonical SMILES for N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is O=C(CN1Cc2ccccc2OC(c2ccccc2)C1)NCc1ccon1.
What is the InChIKey of N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The InChIKey is IUPRQKMSHMWHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(22-12-18-10-11-26-23-18)15-24-13-17-8-4-5-9-19(17)27-20(14-24)16-6-2-1-3-7-16/h1-11,20H,12-15H2,(H,22,25).
What are the key properties of N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide has a molecular weight of 363.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is sourced from PubChem (CID 45226832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).