11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile

C20H22N2O — CID 12962160

IUPAC11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile
SMILESCN(C)CCCC1(C#N)c2ccccc2COc2ccccc21
InChIInChI=1S/C20H22N2O/c1-22(2)13-7-12-20(15-21)17-9-4-3-8-16(17)14-23-19-11-6-5-10-18(19)20/h3-6,8-11H,7,12-14H2,1-2H3
InChIKeyAZCIMUORYUTGAR-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.73
Rot. Bonds4

About 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile

11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile (PubChem CID 12962160) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile.

Molecular Properties

Compound Name11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile
PubChem CID12962160
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile
SMILESCN(C)CCCC1(C#N)c2ccccc2COc2ccccc21
InChIInChI=1S/C20H22N2O/c1-22(2)13-7-12-20(15-21)17-9-4-3-8-16(17)14-23-19-11-6-5-10-18(19)20/h3-6,8-11H,7,12-14H2,1-2H3
InChIKeyAZCIMUORYUTGAR-UHFFFAOYSA-N
XLogP3.73
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile?
The IUPAC name of 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile (CID 12962160) is 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile.
What is the SMILES notation for 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile?
The canonical SMILES for 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile is CN(C)CCCC1(C#N)c2ccccc2COc2ccccc21.
What is the InChIKey of 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile?
The InChIKey is AZCIMUORYUTGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-22(2)13-7-12-20(15-21)17-9-4-3-8-16(17)14-23-19-11-6-5-10-18(19)20/h3-6,8-11H,7,12-14H2,1-2H3.
What are the key properties of 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile?
11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile has a molecular weight of 306.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile is sourced from PubChem (CID 12962160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).