3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one

C21H22N2O2 — CID 126810263

IUPAC3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one
SMILESCC1(C)CN(Cc2cc3ccccc3c(=O)[nH]2)Cc2ccccc2O1
InChIInChI=1S/C21H22N2O2/c1-21(2)14-23(12-16-8-4-6-10-19(16)25-21)13-17-11-15-7-3-5-9-18(15)20(24)22-17/h3-11H,12-14H2,1-2H3,(H,22,24)
InChIKeyDICCSXFDDLBCNZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.70
Rot. Bonds2

About 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one

3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 126810263) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one
PubChem CID126810263
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one
SMILESCC1(C)CN(Cc2cc3ccccc3c(=O)[nH]2)Cc2ccccc2O1
InChIInChI=1S/C21H22N2O2/c1-21(2)14-23(12-16-8-4-6-10-19(16)25-21)13-17-11-15-7-3-5-9-18(15)20(24)22-17/h3-11H,12-14H2,1-2H3,(H,22,24)
InChIKeyDICCSXFDDLBCNZ-UHFFFAOYSA-N
XLogP3.70
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one (CID 126810263) is 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one is CC1(C)CN(Cc2cc3ccccc3c(=O)[nH]2)Cc2ccccc2O1.
What is the InChIKey of 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is DICCSXFDDLBCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2)14-23(12-16-8-4-6-10-19(16)25-21)13-17-11-15-7-3-5-9-18(15)20(24)22-17/h3-11H,12-14H2,1-2H3,(H,22,24).
What are the key properties of 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one?
3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 334.42 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 126810263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).