2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C26H22N4O — CID 69018533

IUPAC2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCc1nc2cccnc2n1Cc1ccc2c(c1)COc1ccccc1C2=C(C)C#N
InChIInChI=1S/C26H22N4O/c1-3-24-29-22-8-6-12-28-26(22)30(24)15-18-10-11-20-19(13-18)16-31-23-9-5-4-7-21(23)25(20)17(2)14-27/h4-13H,3,15-16H2,1-2H3
InChIKeySLSIYPLXPHUDQY-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.28
Rot. Bonds3

About 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 69018533) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID69018533
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCc1nc2cccnc2n1Cc1ccc2c(c1)COc1ccccc1C2=C(C)C#N
InChIInChI=1S/C26H22N4O/c1-3-24-29-22-8-6-12-28-26(22)30(24)15-18-10-11-20-19(13-18)16-31-23-9-5-4-7-21(23)25(20)17(2)14-27/h4-13H,3,15-16H2,1-2H3
InChIKeySLSIYPLXPHUDQY-UHFFFAOYSA-N
XLogP5.28
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69019129
(2E)-2-[8-[(2-tert-butylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 67211124
(2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69017940
(2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 67210582
(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile
CID 69015049
(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 86721393
2-ethyl-4,6-dimethyl-1H-benzimidazole;(2Z)-2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 159346501
7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine
CID 69019011
(2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 86721372
(2E)-2-[3-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69016637
(2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 151054862
2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
CID 69017939

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 69018533) is 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is CCc1nc2cccnc2n1Cc1ccc2c(c1)COc1ccccc1C2=C(C)C#N.
What is the InChIKey of 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is SLSIYPLXPHUDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c1-3-24-29-22-8-6-12-28-26(22)30(24)15-18-10-11-20-19(13-18)16-31-23-9-5-4-7-21(23)25(20)17(2)14-27/h4-13H,3,15-16H2,1-2H3.
What are the key properties of 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 406.49 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 69018533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).