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

C26H21ClN4O — CID 69019129

IUPAC(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCc1nc2c(Cl)ccnc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)C#N
InChIInChI=1S/C26H21ClN4O/c1-3-23-30-25-21(27)10-11-29-26(25)31(23)14-17-8-9-19-18(12-17)15-32-22-7-5-4-6-20(22)24(19)16(2)13-28/h4-12H,3,14-15H2,1-2H3/b24-16-
InChIKeyHMAQBQKJQYMZPT-JLPGSUDCSA-N
MW440.93 g/mol
LogP5.93
Rot. Bonds3

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

(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 69019129) has the molecular formula C26H21ClN4O and a molecular weight of 440.93 g/mol. Its IUPAC name is (2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID69019129
Molecular FormulaC26H21ClN4O
Molecular Weight440.93 g/mol
Exact Mass440.14
IUPAC Name(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCc1nc2c(Cl)ccnc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)C#N
InChIInChI=1S/C26H21ClN4O/c1-3-23-30-25-21(27)10-11-29-26(25)31(23)14-17-8-9-19-18(12-17)15-32-22-7-5-4-6-20(22)24(19)16(2)13-28/h4-12H,3,14-15H2,1-2H3/b24-16-
InChIKeyHMAQBQKJQYMZPT-JLPGSUDCSA-N
XLogP5.93
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.93
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-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 69019129) is (2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is CCc1nc2c(Cl)ccnc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)C#N.
What is the InChIKey of (2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is HMAQBQKJQYMZPT-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H21ClN4O/c1-3-23-30-25-21(27)10-11-29-26(25)31(23)14-17-8-9-19-18(12-17)15-32-22-7-5-4-6-20(22)24(19)16(2)13-28/h4-12H,3,14-15H2,1-2H3/b24-16-.
What are the key properties of (2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 440.93 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 69019129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).