(11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C24H17FN2O3 — CID 10431100

IUPAC(11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(F)ccc31)c1ccccc1CO2
InChIInChI=1S/C24H17FN2O3/c25-17-6-7-22-21(12-17)26-14-27(22)10-9-19-18-4-2-1-3-16(18)13-30-23-8-5-15(24(28)29)11-20(19)23/h1-9,11-12,14H,10,13H2,(H,28,29)/b19-9+
InChIKeyFCEHDKSQEYKZGY-DJKKODMXSA-N
MW400.41 g/mol
LogP4.90
Rot. Bonds3

About (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10431100) has the molecular formula C24H17FN2O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10431100
Molecular FormulaC24H17FN2O3
Molecular Weight400.41 g/mol
Exact Mass400.12
IUPAC Name(11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(F)ccc31)c1ccccc1CO2
InChIInChI=1S/C24H17FN2O3/c25-17-6-7-22-21(12-17)26-14-27(22)10-9-19-18-4-2-1-3-16(18)13-30-23-8-5-15(24(28)29)11-20(19)23/h1-9,11-12,14H,10,13H2,(H,28,29)/b19-9+
InChIKeyFCEHDKSQEYKZGY-DJKKODMXSA-N
XLogP4.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10431100) is (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(F)ccc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is FCEHDKSQEYKZGY-DJKKODMXSA-N. The full InChI is InChI=1S/C24H17FN2O3/c25-17-6-7-22-21(12-17)26-14-27(22)10-9-19-18-4-2-1-3-16(18)13-30-23-8-5-15(24(28)29)11-20(19)23/h1-9,11-12,14H,10,13H2,(H,28,29)/b19-9+.
What are the key properties of (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(5-fluorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10431100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).