2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide

C21H23N3O3 — CID 96572962

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)N[C@@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H23N3O3/c25-20(15-23-10-11-27-19-9-5-4-6-16(19)13-23)22-17-12-21(26)24(14-17)18-7-2-1-3-8-18/h1-9,17H,10-15H2,(H,22,25)/t17-/m1/s1
InChIKeyHRFKYHZBWQOIEK-QGZVFWFLSA-N
MW365.43 g/mol
LogP1.80
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide (PubChem CID 96572962) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
PubChem CID96572962
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)N[C@@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H23N3O3/c25-20(15-23-10-11-27-19-9-5-4-6-16(19)13-23)22-17-12-21(26)24(14-17)18-7-2-1-3-8-18/h1-9,17H,10-15H2,(H,22,25)/t17-/m1/s1
InChIKeyHRFKYHZBWQOIEK-QGZVFWFLSA-N
XLogP1.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]butanamide
CID 7546570
N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,3-diphenylpropanamide
CID 7546964
1,1-dimethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564044
2-(4-fluorophenyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7254979
N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 7209012
methyl 4-oxo-4-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]butanoate
CID 110736807
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 43971301
N-(5-oxo-1-phenylpyrrolidin-3-yl)-3-phenoxypropanamide
CID 110736812
2-(3-methylphenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7254986
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7564006
N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7564007
4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one
CID 134701482

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide (CID 96572962) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide is O=C(CN1CCOc2ccccc2C1)N[C@@H]1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide?
The InChIKey is HRFKYHZBWQOIEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20(15-23-10-11-27-19-9-5-4-6-16(19)13-23)22-17-12-21(26)24(14-17)18-7-2-1-3-8-18/h1-9,17H,10-15H2,(H,22,25)/t17-/m1/s1.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide has a molecular weight of 365.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 96572962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).