(5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid

C18H16N2O3 — CID 6449689

IUPAC(5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid
SMILESO=C(O)CCC/C=C1\c2ccccc2NC(=O)c2ccncc21
InChIInChI=1S/C18H16N2O3/c21-17(22)8-4-2-5-12-13-6-1-3-7-16(13)20-18(23)14-9-10-19-11-15(12)14/h1,3,5-7,9-11H,2,4,8H2,(H,20,23)(H,21,22)/b12-5+
InChIKeyOHOKOCUYERJWFG-LFYBBSHMSA-N
MW308.34 g/mol
LogP3.33
Rot. Bonds4

About (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid

(5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid (PubChem CID 6449689) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid.

Molecular Properties

Compound Name(5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid
PubChem CID6449689
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid
SMILESO=C(O)CCC/C=C1\c2ccccc2NC(=O)c2ccncc21
InChIInChI=1S/C18H16N2O3/c21-17(22)8-4-2-5-12-13-6-1-3-7-16(13)20-18(23)14-9-10-19-11-15(12)14/h1,3,5-7,9-11H,2,4,8H2,(H,20,23)(H,21,22)/b12-5+
InChIKeyOHOKOCUYERJWFG-LFYBBSHMSA-N
XLogP3.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid?
The IUPAC name of (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid (CID 6449689) is (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid.
What is the SMILES notation for (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid?
The canonical SMILES for (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid is O=C(O)CCC/C=C1\c2ccccc2NC(=O)c2ccncc21.
What is the InChIKey of (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid?
The InChIKey is OHOKOCUYERJWFG-LFYBBSHMSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17(22)8-4-2-5-12-13-6-1-3-7-16(13)20-18(23)14-9-10-19-11-15(12)14/h1,3,5-7,9-11H,2,4,8H2,(H,20,23)(H,21,22)/b12-5+.
What are the key properties of (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid?
(5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid has a molecular weight of 308.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid is sourced from PubChem (CID 6449689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).