[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate

C20H22N4O4 — CID 166279051

IUPAC[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate
SMILESCOCc1nnc(COC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)o1
InChIInChI=1S/C20H22N4O4/c1-26-12-16-22-23-17(28-16)13-27-20(25)18-15-10-6-3-7-11-24(15)19(21-18)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeyYNIUAIYGSPDQBU-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.16
Rot. Bonds6

About [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate

[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate (PubChem CID 166279051) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate.

Molecular Properties

Compound Name[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate
PubChem CID166279051
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate
SMILESCOCc1nnc(COC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)o1
InChIInChI=1S/C20H22N4O4/c1-26-12-16-22-23-17(28-16)13-27-20(25)18-15-10-6-3-7-11-24(15)19(21-18)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeyYNIUAIYGSPDQBU-UHFFFAOYSA-N
XLogP3.16
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
The IUPAC name of [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate (CID 166279051) is [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate.
What is the SMILES notation for [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
The canonical SMILES for [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate is COCc1nnc(COC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)o1.
What is the InChIKey of [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
The InChIKey is YNIUAIYGSPDQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-26-12-16-22-23-17(28-16)13-27-20(25)18-15-10-6-3-7-11-24(15)19(21-18)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3.
What are the key properties of [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate is sourced from PubChem (CID 166279051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).