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

C32H25N3O4 — CID 10369249

IUPAC(11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(=O)NCc4ccccc4)ccc31)c1ccccc1CO2
InChIInChI=1S/C32H25N3O4/c36-31(33-18-21-6-2-1-3-7-21)22-10-12-29-28(17-22)34-20-35(29)15-14-26-25-9-5-4-8-24(25)19-39-30-13-11-23(32(37)38)16-27(26)30/h1-14,16-17,20H,15,18-19H2,(H,33,36)(H,37,38)/b26-14+
InChIKeyDGPKZNLMBMAKAQ-VULFUBBASA-N
MW515.57 g/mol
LogP5.69
Rot. Bonds6

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

(11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10369249) has the molecular formula C32H25N3O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is (11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10369249
Molecular FormulaC32H25N3O4
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name(11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(=O)NCc4ccccc4)ccc31)c1ccccc1CO2
InChIInChI=1S/C32H25N3O4/c36-31(33-18-21-6-2-1-3-7-21)22-10-12-29-28(17-22)34-20-35(29)15-14-26-25-9-5-4-8-24(25)19-39-30-13-11-23(32(37)38)16-27(26)30/h1-14,16-17,20H,15,18-19H2,(H,33,36)(H,37,38)/b26-14+
InChIKeyDGPKZNLMBMAKAQ-VULFUBBASA-N
XLogP5.69
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10369249) is (11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(=O)NCc4ccccc4)ccc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is DGPKZNLMBMAKAQ-VULFUBBASA-N. The full InChI is InChI=1S/C32H25N3O4/c36-31(33-18-21-6-2-1-3-7-21)22-10-12-29-28(17-22)34-20-35(29)15-14-26-25-9-5-4-8-24(25)19-39-30-13-11-23(32(37)38)16-27(26)30/h1-14,16-17,20H,15,18-19H2,(H,33,36)(H,37,38)/b26-14+.
What are the key properties of (11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 515.57 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-[5-(benzylcarbamoyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10369249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).