3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide

C21H25N3O3 — CID 91921094

IUPAC3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
SMILESCC(=O)N1CCOc2ccc(CCC(=O)NCCc3ccccn3)cc2C1
InChIInChI=1S/C21H25N3O3/c1-16(25)24-12-13-27-20-7-5-17(14-18(20)15-24)6-8-21(26)23-11-9-19-4-2-3-10-22-19/h2-5,7,10,14H,6,8-9,11-13,15H2,1H3,(H,23,26)
InChIKeyFNOORLZJEXGBHY-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.11
Rot. Bonds6

About 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide

3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 91921094) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
PubChem CID91921094
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
SMILESCC(=O)N1CCOc2ccc(CCC(=O)NCCc3ccccn3)cc2C1
InChIInChI=1S/C21H25N3O3/c1-16(25)24-12-13-27-20-7-5-17(14-18(20)15-24)6-8-21(26)23-11-9-19-4-2-3-10-22-19/h2-5,7,10,14H,6,8-9,11-13,15H2,1H3,(H,23,26)
InChIKeyFNOORLZJEXGBHY-UHFFFAOYSA-N
XLogP2.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91910056
1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756230
7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91910075
3-(3-chlorophenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 47141858
4-(2,3-dihydro-1-benzofuran-5-yl)-1-pyridin-2-ylbutan-2-one
CID 65444542
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
(5-methyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756899
3-(2-hydroxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 47141809
3-(furan-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-phenylpropan-1-one
CID 45197720
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(2-methoxyphenyl)propanamide
CID 110792398
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947
2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29256748

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide?
The IUPAC name of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide (CID 91921094) is 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide.
What is the SMILES notation for 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide?
The canonical SMILES for 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide is CC(=O)N1CCOc2ccc(CCC(=O)NCCc3ccccn3)cc2C1.
What is the InChIKey of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide?
The InChIKey is FNOORLZJEXGBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(25)24-12-13-27-20-7-5-17(14-18(20)15-24)6-8-21(26)23-11-9-19-4-2-3-10-22-19/h2-5,7,10,14H,6,8-9,11-13,15H2,1H3,(H,23,26).
What are the key properties of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide?
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 367.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 91921094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).