2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide

C26H36N4O3 — CID 26277355

IUPAC2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide
SMILESCCCC[C@@H]1CN(CC(=O)NC[C@H](c2ccccn2)N2CCOCC2)Cc2ccccc2O1
InChIInChI=1S/C26H36N4O3/c1-2-3-9-22-19-29(18-21-8-4-5-11-25(21)33-22)20-26(31)28-17-24(23-10-6-7-12-27-23)30-13-15-32-16-14-30/h4-8,10-12,22,24H,2-3,9,13-20H2,1H3,(H,28,31)/t22-,24-/m1/s1
InChIKeyQLVBANFTXXFIOY-ISKFKSNPSA-N
MW452.60 g/mol
LogP3.02
Rot. Bonds9

About 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide

2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide (PubChem CID 26277355) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide
PubChem CID26277355
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide
SMILESCCCC[C@@H]1CN(CC(=O)NC[C@H](c2ccccn2)N2CCOCC2)Cc2ccccc2O1
InChIInChI=1S/C26H36N4O3/c1-2-3-9-22-19-29(18-21-8-4-5-11-25(21)33-22)20-26(31)28-17-24(23-10-6-7-12-27-23)30-13-15-32-16-14-30/h4-8,10-12,22,24H,2-3,9,13-20H2,1H3,(H,28,31)/t22-,24-/m1/s1
InChIKeyQLVBANFTXXFIOY-ISKFKSNPSA-N
XLogP3.02
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide
CID 26277357
2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide
CID 51901430
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 45170550
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide
CID 45233738
2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide
CID 28668134
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118758994
N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 118753996
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 42405882
N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]-2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 30852484
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-pyridin-2-ylpropan-2-yl)propanamide
CID 45240920
4-hydroxy-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 77094687

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide?
The IUPAC name of 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide (CID 26277355) is 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide?
The canonical SMILES for 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide is CCCC[C@@H]1CN(CC(=O)NC[C@H](c2ccccn2)N2CCOCC2)Cc2ccccc2O1.
What is the InChIKey of 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide?
The InChIKey is QLVBANFTXXFIOY-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-2-3-9-22-19-29(18-21-8-4-5-11-25(21)33-22)20-26(31)28-17-24(23-10-6-7-12-27-23)30-13-15-32-16-14-30/h4-8,10-12,22,24H,2-3,9,13-20H2,1H3,(H,28,31)/t22-,24-/m1/s1.
What are the key properties of 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide?
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide has a molecular weight of 452.60 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide is sourced from PubChem (CID 26277355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).