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

C20H22Cl2N2O — CID 20535768

IUPAC2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride
SMILESCN(C)CCCC1(C#N)c2ccccc2COc2ccc(Cl)cc21.Cl
InChIInChI=1S/C20H21ClN2O.ClH/c1-23(2)11-5-10-20(14-22)17-7-4-3-6-15(17)13-24-19-9-8-16(21)12-18(19)20;/h3-4,6-9,12H,5,10-11,13H2,1-2H3;1H
InChIKeyLCHYTQXTUQDPLA-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.81
Rot. Bonds4

About 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride

2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride (PubChem CID 20535768) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride
PubChem CID20535768
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.32 g/mol
Exact Mass376.11
IUPAC Name2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride
SMILESCN(C)CCCC1(C#N)c2ccccc2COc2ccc(Cl)cc21.Cl
InChIInChI=1S/C20H21ClN2O.ClH/c1-23(2)11-5-10-20(14-22)17-7-4-3-6-15(17)13-24-19-9-8-16(21)12-18(19)20;/h3-4,6-9,12H,5,10-11,13H2,1-2H3;1H
InChIKeyLCHYTQXTUQDPLA-UHFFFAOYSA-N
XLogP4.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride?
The IUPAC name of 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride (CID 20535768) is 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride.
What is the SMILES notation for 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride?
The canonical SMILES for 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride is CN(C)CCCC1(C#N)c2ccccc2COc2ccc(Cl)cc21.Cl.
What is the InChIKey of 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride?
The InChIKey is LCHYTQXTUQDPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O.ClH/c1-23(2)11-5-10-20(14-22)17-7-4-3-6-15(17)13-24-19-9-8-16(21)12-18(19)20;/h3-4,6-9,12H,5,10-11,13H2,1-2H3;1H.
What are the key properties of 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride?
2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride has a molecular weight of 377.32 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepine-11-carbonitrile;hydrochloride is sourced from PubChem (CID 20535768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).