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

C27H27FN2O3 — CID 91912143

IUPAC1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C27H27FN2O3/c28-24-6-8-25(9-7-24)33-19-27(31)30-13-14-32-26-10-5-20(15-23(26)18-30)16-29-12-11-21-3-1-2-4-22(21)17-29/h1-10,15H,11-14,16-19H2
InChIKeyMRDLPSNNRPFVNV-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.18
Rot. Bonds5

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

1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 91912143) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 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-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID91912143
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C27H27FN2O3/c28-24-6-8-25(9-7-24)33-19-27(31)30-13-14-32-26-10-5-20(15-23(26)18-30)16-29-12-11-21-3-1-2-4-22(21)17-29/h1-10,15H,11-14,16-19H2
InChIKeyMRDLPSNNRPFVNV-UHFFFAOYSA-N
XLogP4.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone (CID 91912143) is 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)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-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone is O=C(COc1ccc(F)cc1)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-(4-fluorophenoxy)ethanone?
The InChIKey is MRDLPSNNRPFVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c28-24-6-8-25(9-7-24)33-19-27(31)30-13-14-32-26-10-5-20(15-23(26)18-30)16-29-12-11-21-3-1-2-4-22(21)17-29/h1-10,15H,11-14,16-19H2.
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-(4-fluorophenoxy)ethanone?
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 446.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 91912143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).