8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C18H22N6O — CID 56910956

IUPAC8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCOc1ccc(CN2CCCn3cncc3C2)cc1Cn1cncn1
InChIInChI=1S/C18H22N6O/c1-25-18-4-3-15(7-16(18)10-24-14-20-12-21-24)9-22-5-2-6-23-13-19-8-17(23)11-22/h3-4,7-8,12-14H,2,5-6,9-11H2,1H3
InChIKeyVEDONYKLYORBIY-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.94
Rot. Bonds5

About 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 56910956) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID56910956
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCOc1ccc(CN2CCCn3cncc3C2)cc1Cn1cncn1
InChIInChI=1S/C18H22N6O/c1-25-18-4-3-15(7-16(18)10-24-14-20-12-21-24)9-22-5-2-6-23-13-19-8-17(23)11-22/h3-4,7-8,12-14H,2,5-6,9-11H2,1H3
InChIKeyVEDONYKLYORBIY-UHFFFAOYSA-N
XLogP1.94
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 56910956) is 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is COc1ccc(CN2CCCn3cncc3C2)cc1Cn1cncn1.
What is the InChIKey of 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is VEDONYKLYORBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-25-18-4-3-15(7-16(18)10-24-14-20-12-21-24)9-22-5-2-6-23-13-19-8-17(23)11-22/h3-4,7-8,12-14H,2,5-6,9-11H2,1H3.
What are the key properties of 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 338.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56910956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).