5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

C20H26N2O3 — CID 9225564

IUPAC5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESO=C(CN1C(=O)CCOc2ccccc21)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H26N2O3/c23-19-10-12-25-18-8-4-3-7-17(18)22(19)14-20(24)21-11-9-15-5-1-2-6-16(15)13-21/h3-4,7-8,15-16H,1-2,5-6,9-14H2/t15-,16-/m0/s1
InChIKeyHHSIHTJYNQYMHS-HOTGVXAUSA-N
MW342.44 g/mol
LogP2.84
Rot. Bonds2

About 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 9225564) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID9225564
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESO=C(CN1C(=O)CCOc2ccccc21)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H26N2O3/c23-19-10-12-25-18-8-4-3-7-17(18)22(19)14-20(24)21-11-9-15-5-1-2-6-16(15)13-21/h3-4,7-8,15-16H,1-2,5-6,9-14H2/t15-,16-/m0/s1
InChIKeyHHSIHTJYNQYMHS-HOTGVXAUSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9204510
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630937
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9041546
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
5-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 25495064
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630006
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630896
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630344
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
[(3R)-2-oxooxolan-3-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8629986

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 9225564) is 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is O=C(CN1C(=O)CCOc2ccccc21)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is HHSIHTJYNQYMHS-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-19-10-12-25-18-8-4-3-7-17(18)22(19)14-20(24)21-11-9-15-5-1-2-6-16(15)13-21/h3-4,7-8,15-16H,1-2,5-6,9-14H2/t15-,16-/m0/s1.
What are the key properties of 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 342.44 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 9225564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).