3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline

C25H28FN3O — CID 69198912

IUPAC3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline
SMILESCNc1cccc(CCN(C)CCN2c3ccc(F)cc3COc3ccccc32)c1
InChIInChI=1S/C25H28FN3O/c1-27-22-7-5-6-19(16-22)12-13-28(2)14-15-29-23-11-10-21(26)17-20(23)18-30-25-9-4-3-8-24(25)29/h3-11,16-17,27H,12-15,18H2,1-2H3
InChIKeyBNURMXWGBBHPOI-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.07
Rot. Bonds7

About 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline

3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline (PubChem CID 69198912) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline.

Molecular Properties

Compound Name3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline
PubChem CID69198912
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline
SMILESCNc1cccc(CCN(C)CCN2c3ccc(F)cc3COc3ccccc32)c1
InChIInChI=1S/C25H28FN3O/c1-27-22-7-5-6-19(16-22)12-13-28(2)14-15-29-23-11-10-21(26)17-20(23)18-30-25-9-4-3-8-24(25)29/h3-11,16-17,27H,12-15,18H2,1-2H3
InChIKeyBNURMXWGBBHPOI-UHFFFAOYSA-N
XLogP5.07
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline 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-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline?
The IUPAC name of 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline (CID 69198912) is 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline.
What is the SMILES notation for 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline?
The canonical SMILES for 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline is CNc1cccc(CCN(C)CCN2c3ccc(F)cc3COc3ccccc32)c1.
What is the InChIKey of 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline?
The InChIKey is BNURMXWGBBHPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-27-22-7-5-6-19(16-22)12-13-28(2)14-15-29-23-11-10-21(26)17-20(23)18-30-25-9-4-3-8-24(25)29/h3-11,16-17,27H,12-15,18H2,1-2H3.
What are the key properties of 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline?
3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline has a molecular weight of 405.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(8-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]-N-methylaniline is sourced from PubChem (CID 69198912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).