2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline

C28H33N3O — CID 59062715

IUPAC2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1CCN1CCC[C@@H]1CN1c2ccccc2COc2ccccc21
InChIInChI=1S/C28H33N3O/c1-29(2)25-13-5-3-10-22(25)17-19-30-18-9-12-24(30)20-31-26-14-6-4-11-23(26)21-32-28-16-8-7-15-27(28)31/h3-8,10-11,13-16,24H,9,12,17-21H2,1-2H3/t24-/m1/s1
InChIKeyCLXZTIGYWAELBR-XMMPIXPASA-N
MW427.59 g/mol
LogP5.49
Rot. Bonds6

About 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline

2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline (PubChem CID 59062715) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
PubChem CID59062715
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1CCN1CCC[C@@H]1CN1c2ccccc2COc2ccccc21
InChIInChI=1S/C28H33N3O/c1-29(2)25-13-5-3-10-22(25)17-19-30-18-9-12-24(30)20-31-26-14-6-4-11-23(26)21-32-28-16-8-7-15-27(28)31/h3-8,10-11,13-16,24H,9,12,17-21H2,1-2H3/t24-/m1/s1
InChIKeyCLXZTIGYWAELBR-XMMPIXPASA-N
XLogP5.49
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline?
The IUPAC name of 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline (CID 59062715) is 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline is CN(C)c1ccccc1CCN1CCC[C@@H]1CN1c2ccccc2COc2ccccc21.
What is the InChIKey of 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline?
The InChIKey is CLXZTIGYWAELBR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N3O/c1-29(2)25-13-5-3-10-22(25)17-19-30-18-9-12-24(30)20-31-26-14-6-4-11-23(26)21-32-28-16-8-7-15-27(28)31/h3-8,10-11,13-16,24H,9,12,17-21H2,1-2H3/t24-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline?
2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline has a molecular weight of 427.59 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 59062715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).