(2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C25H19N3O — CID 67210582

IUPAC(2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(Cn3ncc4ccccc43)cc2COc2ccccc21
InChIInChI=1S/C25H19N3O/c1-17(13-26)25-21-11-10-18(15-28-23-8-4-2-6-19(23)14-27-28)12-20(21)16-29-24-9-5-3-7-22(24)25/h2-12,14H,15-16H2,1H3/b25-17+
InChIKeyRNQXSHDHVPSCBT-KOEQRZSOSA-N
MW377.45 g/mol
LogP5.32
Rot. Bonds2

About (2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 67210582) has the molecular formula C25H19N3O and a molecular weight of 377.45 g/mol. Its IUPAC name is (2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID67210582
Molecular FormulaC25H19N3O
Molecular Weight377.45 g/mol
Exact Mass377.15
IUPAC Name(2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(Cn3ncc4ccccc43)cc2COc2ccccc21
InChIInChI=1S/C25H19N3O/c1-17(13-26)25-21-11-10-18(15-28-23-8-4-2-6-19(23)14-27-28)12-20(21)16-29-24-9-5-3-7-22(24)25/h2-12,14H,15-16H2,1H3/b25-17+
InChIKeyRNQXSHDHVPSCBT-KOEQRZSOSA-N
XLogP5.32
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.32
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-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 67210582) is (2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is C/C(C#N)=C1/c2ccc(Cn3ncc4ccccc43)cc2COc2ccccc21.
What is the InChIKey of (2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is RNQXSHDHVPSCBT-KOEQRZSOSA-N. The full InChI is InChI=1S/C25H19N3O/c1-17(13-26)25-21-11-10-18(15-28-23-8-4-2-6-19(23)14-27-28)12-20(21)16-29-24-9-5-3-7-22(24)25/h2-12,14H,15-16H2,1H3/b25-17+.
What are the key properties of (2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 377.45 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[8-(indazol-1-ylmethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 67210582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).