(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C28H23F2N3O — CID 86721393

IUPAC(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)cc(F)c1/C2=C(\C)C#N
InChIInChI=1S/C28H23F2N3O/c1-3-6-26-32-23-7-4-5-8-24(23)33(26)15-18-9-10-21-19(11-18)16-34-25-13-20(29)12-22(30)28(25)27(21)17(2)14-31/h4-5,7-13H,3,6,15-16H2,1-2H3/b27-17+
InChIKeyGCYGFPBUAOOWLN-WPWMEQJKSA-N
MW455.51 g/mol
LogP6.55
Rot. Bonds4

About (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 86721393) has the molecular formula C28H23F2N3O and a molecular weight of 455.51 g/mol. Its IUPAC name is (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID86721393
Molecular FormulaC28H23F2N3O
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)cc(F)c1/C2=C(\C)C#N
InChIInChI=1S/C28H23F2N3O/c1-3-6-26-32-23-7-4-5-8-24(23)33(26)15-18-9-10-21-19(11-18)16-34-25-13-20(29)12-22(30)28(25)27(21)17(2)14-31/h4-5,7-13H,3,6,15-16H2,1-2H3/b27-17+
InChIKeyGCYGFPBUAOOWLN-WPWMEQJKSA-N
XLogP6.55
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 86721393) is (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)cc(F)c1/C2=C(\C)C#N.
What is the InChIKey of (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is GCYGFPBUAOOWLN-WPWMEQJKSA-N. The full InChI is InChI=1S/C28H23F2N3O/c1-3-6-26-32-23-7-4-5-8-24(23)33(26)15-18-9-10-21-19(11-18)16-34-25-13-20(29)12-22(30)28(25)27(21)17(2)14-31/h4-5,7-13H,3,6,15-16H2,1-2H3/b27-17+.
What are the key properties of (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 455.51 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 86721393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).