[(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate

C22H20N2O2 — CID 90278288

IUPAC[(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate
SMILESCCN1c2ccccc2CCc2cc(/C=C/C=C(/C#N)OC=O)ccc21
InChIInChI=1S/C22H20N2O2/c1-2-24-21-9-4-3-7-18(21)11-12-19-14-17(10-13-22(19)24)6-5-8-20(15-23)26-16-25/h3-10,13-14,16H,2,11-12H2,1H3/b6-5+,20-8-
InChIKeyQWHXAHDWGYWXOB-HVIUWHAGSA-N
MW344.41 g/mol
LogP4.54
Rot. Bonds5

About [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate

[(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate (PubChem CID 90278288) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate.

Molecular Properties

Compound Name[(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate
PubChem CID90278288
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name[(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate
SMILESCCN1c2ccccc2CCc2cc(/C=C/C=C(/C#N)OC=O)ccc21
InChIInChI=1S/C22H20N2O2/c1-2-24-21-9-4-3-7-18(21)11-12-19-14-17(10-13-22(19)24)6-5-8-20(15-23)26-16-25/h3-10,13-14,16H,2,11-12H2,1H3/b6-5+,20-8-
InChIKeyQWHXAHDWGYWXOB-HVIUWHAGSA-N
XLogP4.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-[8-[(1E,3Z)-4-cyano-4-formyloxybuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-isocyanopenta-2,4-dienoic acid
CID 58202711
(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 58419428
(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 90278490
(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal
CID 88907227
(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
CID 149308030
2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid
CID 76780653
(E)-2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid
CID 58419380
1-ethyl-3,4-dihydroquinolin-2-one
CID 14580225
(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid
CID 143983116
2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
CID 123780528
1,3-diethyl-4H-quinazolin-2-one
CID 22323562
1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbaldehyde
CID 145488236

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate?
The IUPAC name of [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate (CID 90278288) is [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate.
What is the SMILES notation for [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate?
The canonical SMILES for [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate is CCN1c2ccccc2CCc2cc(/C=C/C=C(/C#N)OC=O)ccc21.
What is the InChIKey of [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate?
The InChIKey is QWHXAHDWGYWXOB-HVIUWHAGSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-2-24-21-9-4-3-7-18(21)11-12-19-14-17(10-13-22(19)24)6-5-8-20(15-23)26-16-25/h3-10,13-14,16H,2,11-12H2,1H3/b6-5+,20-8-.
What are the key properties of [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate?
[(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate has a molecular weight of 344.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate is sourced from PubChem (CID 90278288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).