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

C20H24N2O3 — CID 47590267

IUPAC(3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate
SMILESCC1(COC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)COC1
InChIInChI=1S/C20H24N2O3/c1-20(12-24-13-20)14-25-19(23)17-16-10-6-3-7-11-22(16)18(21-17)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-14H2,1H3
InChIKeyRNYVHCOFQYQTDL-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.47
Rot. Bonds4

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

(3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate (PubChem CID 47590267) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate
PubChem CID47590267
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate
SMILESCC1(COC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)COC1
InChIInChI=1S/C20H24N2O3/c1-20(12-24-13-20)14-25-19(23)17-16-10-6-3-7-11-22(16)18(21-17)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-14H2,1H3
InChIKeyRNYVHCOFQYQTDL-UHFFFAOYSA-N
XLogP3.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate (CID 47590267) is (3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate is CC1(COC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
The InChIKey is RNYVHCOFQYQTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-20(12-24-13-20)14-25-19(23)17-16-10-6-3-7-11-22(16)18(21-17)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-14H2,1H3.
What are the key properties of (3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
(3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate is sourced from PubChem (CID 47590267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).