4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C21H27NO4 — CID 45209081

IUPAC4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC1CN(Cc2c(OC)cccc2OC)Cc2cc(OC)ccc2O1
InChIInChI=1S/C21H27NO4/c1-5-16-13-22(12-15-11-17(23-2)9-10-19(15)26-16)14-18-20(24-3)7-6-8-21(18)25-4/h6-11,16H,5,12-14H2,1-4H3
InChIKeyVHWUZBIKUUBRMU-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.89
Rot. Bonds6

About 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45209081) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45209081
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC1CN(Cc2c(OC)cccc2OC)Cc2cc(OC)ccc2O1
InChIInChI=1S/C21H27NO4/c1-5-16-13-22(12-15-11-17(23-2)9-10-19(15)26-16)14-18-20(24-3)7-6-8-21(18)25-4/h6-11,16H,5,12-14H2,1-4H3
InChIKeyVHWUZBIKUUBRMU-UHFFFAOYSA-N
XLogP3.89
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

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
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080
4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 25296262
4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 118756541
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
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-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045
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
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-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 126464576

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 45209081) is 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is CCC1CN(Cc2c(OC)cccc2OC)Cc2cc(OC)ccc2O1.
What is the InChIKey of 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VHWUZBIKUUBRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-16-13-22(12-15-11-17(23-2)9-10-19(15)26-16)14-18-20(24-3)7-6-8-21(18)25-4/h6-11,16H,5,12-14H2,1-4H3.
What are the key properties of 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 357.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45209081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).