1-(3-Amino-10,11-dihydro-dibenzo[b,f]-azepin-5-yl)-ethanone hydrochloride|1-{5-amino-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethanone hydrochloride|1-{5-amino-2-azatricyc...

General Information

Structure

Molecular Formula

C₁₆H₁₇ClN₂O

Molecular Mass

288.77198

Exact Mass

288.10294085

Charge

InChI

InChI=1S/C16H16N2O.ClH/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18;/h2-5,8-10H,6-7,17H2,1H3;1H

InChIKey

TYRYIFQMTMQOLQ-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc2c(c1)N(C(=O)C)c1ccccc1CC2.Cl

Isomeric Smiles

N1(c2cc(N)ccc2CCc2c1cccc2)C(=O)C.Cl

Calculated Properties

JChem

Acid pKa

19.66469

H Acceptors

H Donor

LogD (pH = 5.5)

2.4483438

LogD (pH = 7.4)

2.4669294

Log P

2.4671717

Molar Refractivity

76.7951

Polarizability

28.730696

Polar Surface Area

46.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1-(3-Amino-10,11-dihydro-dibenzo[b,f]-azepin-5-yl)-ethanone hydrochloride1-(3-amino-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone hydrochloride

IUPAC Traditional name

1-{5-amino-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethanone hydrochloride 1-{5-amino-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethanone hydrochloride

IUPAC name

1-{5-amino-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one hydrochloride 1-{5-amino-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one hydrochloride

Names and Identifiers

Registration numbers

MDL Number

MFCD01806579

PubChem SID

160974547

PubChem CID

2876206

Registration numbers

Properties

Safety Information

Storage Warning