(6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid

C20H20N2O3 — CID 6449705

IUPAC(6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid
SMILESCN1C(=O)c2cnccc2/C(=C\CCCCC(=O)O)c2ccccc21
InChIInChI=1S/C20H20N2O3/c1-22-18-9-6-5-8-16(18)14(7-3-2-4-10-19(23)24)15-11-12-21-13-17(15)20(22)25/h5-9,11-13H,2-4,10H2,1H3,(H,23,24)/b14-7+
InChIKeyUKHKHPFITHJEEB-VGOFMYFVSA-N
MW336.39 g/mol
LogP3.75
Rot. Bonds5

About (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid

(6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid (PubChem CID 6449705) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid.

Molecular Properties

Compound Name(6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid
PubChem CID6449705
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid
SMILESCN1C(=O)c2cnccc2/C(=C\CCCCC(=O)O)c2ccccc21
InChIInChI=1S/C20H20N2O3/c1-22-18-9-6-5-8-16(18)14(7-3-2-4-10-19(23)24)15-11-12-21-13-17(15)20(22)25/h5-9,11-13H,2-4,10H2,1H3,(H,23,24)/b14-7+
InChIKeyUKHKHPFITHJEEB-VGOFMYFVSA-N
XLogP3.75
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
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 (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid?
The IUPAC name of (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid (CID 6449705) is (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid.
What is the SMILES notation for (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid?
The canonical SMILES for (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid is CN1C(=O)c2cnccc2/C(=C\CCCCC(=O)O)c2ccccc21.
What is the InChIKey of (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid?
The InChIKey is UKHKHPFITHJEEB-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-22-18-9-6-5-8-16(18)14(7-3-2-4-10-19(23)24)15-11-12-21-13-17(15)20(22)25/h5-9,11-13H,2-4,10H2,1H3,(H,23,24)/b14-7+.
What are the key properties of (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid?
(6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid is sourced from PubChem (CID 6449705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).