4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline

C26H30FN3O — CID 69197974

IUPAC4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline
SMILESCN(CCc1ccc(N(C)C)cc1)CCN1c2ccc(F)cc2COc2ccccc21
InChIInChI=1S/C26H30FN3O/c1-28(2)23-11-8-20(9-12-23)14-15-29(3)16-17-30-24-13-10-22(27)18-21(24)19-31-26-7-5-4-6-25(26)30/h4-13,18H,14-17,19H2,1-3H3
InChIKeyQFVFJDPIROCVQX-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.10
Rot. Bonds7

About 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline

4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline (PubChem CID 69197974) has the molecular formula C26H30FN3O and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline
PubChem CID69197974
Molecular FormulaC26H30FN3O
Molecular Weight419.54 g/mol
Exact Mass419.24
IUPAC Name4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline
SMILESCN(CCc1ccc(N(C)C)cc1)CCN1c2ccc(F)cc2COc2ccccc21
InChIInChI=1S/C26H30FN3O/c1-28(2)23-11-8-20(9-12-23)14-15-29(3)16-17-30-24-13-10-22(27)18-21(24)19-31-26-7-5-4-6-25(26)30/h4-13,18H,14-17,19H2,1-3H3
InChIKeyQFVFJDPIROCVQX-UHFFFAOYSA-N
XLogP5.10
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline 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 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline (CID 69197974) is 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline is CN(CCc1ccc(N(C)C)cc1)CCN1c2ccc(F)cc2COc2ccccc21.
What is the InChIKey of 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline?
The InChIKey is QFVFJDPIROCVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O/c1-28(2)23-11-8-20(9-12-23)14-15-29(3)16-17-30-24-13-10-22(27)18-21(24)19-31-26-7-5-4-6-25(26)30/h4-13,18H,14-17,19H2,1-3H3.
What are the key properties of 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline?
4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline has a molecular weight of 419.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 69197974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).