(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile

C26H22N4O — CID 69015049

IUPAC(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile
SMILESCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C\C#N
InChIInChI=1S/C26H22N4O/c1-3-24-29-25-17(2)11-13-28-26(25)30(24)15-18-8-9-20-19(14-18)16-31-23-7-5-4-6-22(23)21(20)10-12-27/h4-11,13-14H,3,15-16H2,1-2H3/b21-10-
InChIKeyBJCJURRDXKXFET-FBHDLOMBSA-N
MW406.49 g/mol
LogP5.20
Rot. Bonds3

About (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile

(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile (PubChem CID 69015049) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile
PubChem CID69015049
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile
SMILESCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C\C#N
InChIInChI=1S/C26H22N4O/c1-3-24-29-25-17(2)11-13-28-26(25)30(24)15-18-8-9-20-19(14-18)16-31-23-7-5-4-6-22(23)21(20)10-12-27/h4-11,13-14H,3,15-16H2,1-2H3/b21-10-
InChIKeyBJCJURRDXKXFET-FBHDLOMBSA-N
XLogP5.20
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 ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile (CID 69015049) is (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile is CCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C\C#N.
What is the InChIKey of (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile?
The InChIKey is BJCJURRDXKXFET-FBHDLOMBSA-N. The full InChI is InChI=1S/C26H22N4O/c1-3-24-29-25-17(2)11-13-28-26(25)30(24)15-18-8-9-20-19(14-18)16-31-23-7-5-4-6-22(23)21(20)10-12-27/h4-11,13-14H,3,15-16H2,1-2H3/b21-10-.
What are the key properties of (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile?
(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile has a molecular weight of 406.49 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile is sourced from PubChem (CID 69015049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).