(11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C23H17N3O3 — CID 10407599

IUPAC(11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ncccc31)c1ccccc1CO2
InChIInChI=1S/C23H17N3O3/c27-23(28)15-7-8-21-19(12-15)18(17-5-2-1-4-16(17)13-29-21)9-11-26-14-25-22-20(26)6-3-10-24-22/h1-10,12,14H,11,13H2,(H,27,28)/b18-9+
InChIKeyDUYKMRMSRGYNJF-GIJQJNRQSA-N
MW383.41 g/mol
LogP4.15
Rot. Bonds3

About (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10407599) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10407599
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name(11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ncccc31)c1ccccc1CO2
InChIInChI=1S/C23H17N3O3/c27-23(28)15-7-8-21-19(12-15)18(17-5-2-1-4-16(17)13-29-21)9-11-26-14-25-22-20(26)6-3-10-24-22/h1-10,12,14H,11,13H2,(H,27,28)/b18-9+
InChIKeyDUYKMRMSRGYNJF-GIJQJNRQSA-N
XLogP4.15
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10407599) is (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ncccc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is DUYKMRMSRGYNJF-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H17N3O3/c27-23(28)15-7-8-21-19(12-15)18(17-5-2-1-4-16(17)13-29-21)9-11-26-14-25-22-20(26)6-3-10-24-22/h1-10,12,14H,11,13H2,(H,27,28)/b18-9+.
What are the key properties of (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 383.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(2-imidazo[4,5-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10407599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).