1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone

C24H30N2O4 — CID 91912131

IUPAC1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C24H30N2O4/c1-28-12-13-29-18-24(27)26-10-11-30-23-7-6-19(14-22(23)17-26)15-25-9-8-20-4-2-3-5-21(20)16-25/h2-7,14H,8-13,15-18H2,1H3
InChIKeyJHLDONCXBBFJDR-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.63
Rot. Bonds7

About 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone

1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 91912131) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID91912131
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C24H30N2O4/c1-28-12-13-29-18-24(27)26-10-11-30-23-7-6-19(14-22(23)17-26)15-25-9-8-20-4-2-3-5-21(20)16-25/h2-7,14H,8-13,15-18H2,1H3
InChIKeyJHLDONCXBBFJDR-UHFFFAOYSA-N
XLogP2.63
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone (CID 91912131) is 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1.
What is the InChIKey of 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is JHLDONCXBBFJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-28-12-13-29-18-24(27)26-10-11-30-23-7-6-19(14-22(23)17-26)15-25-9-8-20-4-2-3-5-21(20)16-25/h2-7,14H,8-13,15-18H2,1H3.
What are the key properties of 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone?
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 410.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 91912131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).