11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C21H16N2O3 — CID 10382877

IUPAC11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=N/Cc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C21H16N2O3/c24-21(25)15-7-8-19-18(10-15)20(23-12-14-4-3-9-22-11-14)17-6-2-1-5-16(17)13-26-19/h1-11H,12-13H2,(H,24,25)/b23-20+
InChIKeyBHBZPHQXNIVUSA-BSYVCWPDSA-N
MW344.37 g/mol
LogP3.71
Rot. Bonds3

About 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10382877) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10382877
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=N/Cc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C21H16N2O3/c24-21(25)15-7-8-19-18(10-15)20(23-12-14-4-3-9-22-11-14)17-6-2-1-5-16(17)13-26-19/h1-11H,12-13H2,(H,24,25)/b23-20+
InChIKeyBHBZPHQXNIVUSA-BSYVCWPDSA-N
XLogP3.71
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10382877) is 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=N/Cc1cccnc1)c1ccccc1CO2.
What is the InChIKey of 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is BHBZPHQXNIVUSA-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-21(25)15-7-8-19-18(10-15)20(23-12-14-4-3-9-22-11-14)17-6-2-1-5-16(17)13-26-19/h1-11H,12-13H2,(H,24,25)/b23-20+.
What are the key properties of 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(pyridin-3-ylmethylimino)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10382877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).