2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile

C22H24N2O2 — CID 20535783

IUPAC2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)(CCN1CCCC1)c1ccccc1CO2
InChIInChI=1S/C22H24N2O2/c1-25-18-8-9-21-20(14-18)22(16-23,10-13-24-11-4-5-12-24)19-7-3-2-6-17(19)15-26-21/h2-3,6-9,14H,4-5,10-13,15H2,1H3
InChIKeyRRIUKXGWBFPDRR-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.88
Rot. Bonds4

About 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile

2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile (PubChem CID 20535783) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile.

Molecular Properties

Compound Name2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile
PubChem CID20535783
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)(CCN1CCCC1)c1ccccc1CO2
InChIInChI=1S/C22H24N2O2/c1-25-18-8-9-21-20(14-18)22(16-23,10-13-24-11-4-5-12-24)19-7-3-2-6-17(19)15-26-21/h2-3,6-9,14H,4-5,10-13,15H2,1H3
InChIKeyRRIUKXGWBFPDRR-UHFFFAOYSA-N
XLogP3.88
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile?
The IUPAC name of 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile (CID 20535783) is 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile.
What is the SMILES notation for 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile?
The canonical SMILES for 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile is COc1ccc2c(c1)C(C#N)(CCN1CCCC1)c1ccccc1CO2.
What is the InChIKey of 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile?
The InChIKey is RRIUKXGWBFPDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-25-18-8-9-21-20(14-18)22(16-23,10-13-24-11-4-5-12-24)19-7-3-2-6-17(19)15-26-21/h2-3,6-9,14H,4-5,10-13,15H2,1H3.
What are the key properties of 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile?
2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile is sourced from PubChem (CID 20535783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).