2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide

C22H28N2O3 — CID 42321045

IUPAC2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCC[C@H]1CN(CC(=O)NCc2ccccc2C)Cc2cc(OC)ccc2O1
InChIInChI=1S/C22H28N2O3/c1-4-19-14-24(13-18-11-20(26-3)9-10-21(18)27-19)15-22(25)23-12-17-8-6-5-7-16(17)2/h5-11,19H,4,12-15H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyUFGKKAQONGOJFY-IBGZPJMESA-N
MW368.48 g/mol
LogP3.29
Rot. Bonds6

About 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide

2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 42321045) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID42321045
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCC[C@H]1CN(CC(=O)NCc2ccccc2C)Cc2cc(OC)ccc2O1
InChIInChI=1S/C22H28N2O3/c1-4-19-14-24(13-18-11-20(26-3)9-10-21(18)27-19)15-22(25)23-12-17-8-6-5-7-16(17)2/h5-11,19H,4,12-15H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyUFGKKAQONGOJFY-IBGZPJMESA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]acetamide
CID 118758756
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080
N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 126464576
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 45167065
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-methylsulfanylacetamide
CID 42440260
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
methyl 1-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl]piperidine-4-carboxylate
CID 42538252
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42358908
2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45169578
(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42499320

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide (CID 42321045) is 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide is CC[C@H]1CN(CC(=O)NCc2ccccc2C)Cc2cc(OC)ccc2O1.
What is the InChIKey of 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is UFGKKAQONGOJFY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-19-14-24(13-18-11-20(26-3)9-10-21(18)27-19)15-22(25)23-12-17-8-6-5-7-16(17)2/h5-11,19H,4,12-15H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 368.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 42321045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).