(2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C27H21ClFN3O3 — CID 90197292

IUPAC(2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILES[2H]C([2H])([2H])OCc1nc2c(Cl)cccn2c1C(O)c1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)C#N
InChIInChI=1S/C27H21ClFN3O3/c1-15(12-30)24-19-7-5-16(10-17(19)13-35-23-11-18(29)6-8-20(23)24)26(33)25-22(14-34-2)31-27-21(28)4-3-9-32(25)27/h3-11,26,33H,13-14H2,1-2H3/b24-15+/i2D3
InChIKeyWZQXQMBTFVECCQ-FGJJXYMWSA-N
MW492.95 g/mol
LogP5.59
Rot. Bonds5

About (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 90197292) has the molecular formula C27H21ClFN3O3 and a molecular weight of 492.95 g/mol. Its IUPAC name is (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID90197292
Molecular FormulaC27H21ClFN3O3
Molecular Weight492.95 g/mol
Exact Mass492.14
IUPAC Name(2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILES[2H]C([2H])([2H])OCc1nc2c(Cl)cccn2c1C(O)c1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)C#N
InChIInChI=1S/C27H21ClFN3O3/c1-15(12-30)24-19-7-5-16(10-17(19)13-35-23-11-18(29)6-8-20(23)24)26(33)25-22(14-34-2)31-27-21(28)4-3-9-32(25)27/h3-11,26,33H,13-14H2,1-2H3/b24-15+/i2D3
InChIKeyWZQXQMBTFVECCQ-FGJJXYMWSA-N
XLogP5.59
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.95
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 90197292) is (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is [2H]C([2H])([2H])OCc1nc2c(Cl)cccn2c1C(O)c1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)C#N.
What is the InChIKey of (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is WZQXQMBTFVECCQ-FGJJXYMWSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c1-15(12-30)24-19-7-5-16(10-17(19)13-35-23-11-18(29)6-8-20(23)24)26(33)25-22(14-34-2)31-27-21(28)4-3-9-32(25)27/h3-11,26,33H,13-14H2,1-2H3/b24-15+/i2D3.
What are the key properties of (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 492.95 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[8-[[8-chloro-2-(trideuteriomethoxymethyl)imidazo[1,2-a]pyridin-3-yl]-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 90197292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).