N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

C24H34N2O3 — CID 126464576

IUPACN-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCCC1CN(CC(=O)NC2C3CC4CC(C3)CC2C4)Cc2cc(OC)ccc2O1
InChIInChI=1S/C24H34N2O3/c1-3-20-13-26(12-19-11-21(28-2)4-5-22(19)29-20)14-23(27)25-24-17-7-15-6-16(9-17)10-18(24)8-15/h4-5,11,15-18,20,24H,3,6-10,12-14H2,1-2H3,(H,25,27)
InChIKeyMZKNRFVSHWUQGJ-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.61
Rot. Bonds5

About N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (PubChem CID 126464576) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
PubChem CID126464576
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC NameN-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCCC1CN(CC(=O)NC2C3CC4CC(C3)CC2C4)Cc2cc(OC)ccc2O1
InChIInChI=1S/C24H34N2O3/c1-3-20-13-26(12-19-11-21(28-2)4-5-22(19)29-20)14-23(27)25-24-17-7-15-6-16(9-17)10-18(24)8-15/h4-5,11,15-18,20,24H,3,6-10,12-14H2,1-2H3,(H,25,27)
InChIKeyMZKNRFVSHWUQGJ-UHFFFAOYSA-N
XLogP3.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]acetamide
CID 118758756
methyl 1-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl]piperidine-4-carboxylate
CID 42538252
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
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 26350665
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 N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The IUPAC name of N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (CID 126464576) is N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The canonical SMILES for N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is CCC1CN(CC(=O)NC2C3CC4CC(C3)CC2C4)Cc2cc(OC)ccc2O1.
What is the InChIKey of N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The InChIKey is MZKNRFVSHWUQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-3-20-13-26(12-19-11-21(28-2)4-5-22(19)29-20)14-23(27)25-24-17-7-15-6-16(9-17)10-18(24)8-15/h4-5,11,15-18,20,24H,3,6-10,12-14H2,1-2H3,(H,25,27).
What are the key properties of N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide has a molecular weight of 398.55 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is sourced from PubChem (CID 126464576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).