7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde

C24H28N4O3 — CID 174685486

IUPAC7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCCC(C=O)N1Cc1cccc(-n2nccn2)c1
InChIInChI=1S/C24H28N4O3/c1-30-22-11-6-12-23(31-2)24(22)21-10-4-3-8-20(17-29)27(21)16-18-7-5-9-19(15-18)28-25-13-14-26-28/h5-7,9,11-15,17,20-21H,3-4,8,10,16H2,1-2H3
InChIKeySKEOAOICPATJND-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.97
Rot. Bonds7

About 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde

7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde (PubChem CID 174685486) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde
PubChem CID174685486
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCCC(C=O)N1Cc1cccc(-n2nccn2)c1
InChIInChI=1S/C24H28N4O3/c1-30-22-11-6-12-23(31-2)24(22)21-10-4-3-8-20(17-29)27(21)16-18-7-5-9-19(15-18)28-25-13-14-26-28/h5-7,9,11-15,17,20-21H,3-4,8,10,16H2,1-2H3
InChIKeySKEOAOICPATJND-UHFFFAOYSA-N
XLogP3.97
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde (CID 174685486) is 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde is COc1cccc(OC)c1C1CCCCC(C=O)N1Cc1cccc(-n2nccn2)c1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde?
The InChIKey is SKEOAOICPATJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-30-22-11-6-12-23(31-2)24(22)21-10-4-3-8-20(17-29)27(21)16-18-7-5-9-19(15-18)28-25-13-14-26-28/h5-7,9,11-15,17,20-21H,3-4,8,10,16H2,1-2H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde?
7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde has a molecular weight of 420.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde is sourced from PubChem (CID 174685486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).