5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine

C17H17N3 — CID 71048715

IUPAC5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine
SMILESCC1=CC(c2cccc(-c3nccn3C)c2)=NC=CC1
InChIInChI=1S/C17H17N3/c1-13-5-4-8-18-16(11-13)14-6-3-7-15(12-14)17-19-9-10-20(17)2/h3-4,6-12H,5H2,1-2H3
InChIKeyILIVPXVQBIJJMK-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.74
Rot. Bonds2

About 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine

5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine (PubChem CID 71048715) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine.

Molecular Properties

Compound Name5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine
PubChem CID71048715
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine
SMILESCC1=CC(c2cccc(-c3nccn3C)c2)=NC=CC1
InChIInChI=1S/C17H17N3/c1-13-5-4-8-18-16(11-13)14-6-3-7-15(12-14)17-19-9-10-20(17)2/h3-4,6-12H,5H2,1-2H3
InChIKeyILIVPXVQBIJJMK-UHFFFAOYSA-N
XLogP3.74
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine?
The IUPAC name of 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine (CID 71048715) is 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine.
What is the SMILES notation for 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine?
The canonical SMILES for 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine is CC1=CC(c2cccc(-c3nccn3C)c2)=NC=CC1.
What is the InChIKey of 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine?
The InChIKey is ILIVPXVQBIJJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-13-5-4-8-18-16(11-13)14-6-3-7-15(12-14)17-19-9-10-20(17)2/h3-4,6-12H,5H2,1-2H3.
What are the key properties of 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine?
5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine has a molecular weight of 263.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine is sourced from PubChem (CID 71048715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).