benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C20H19ClN4O2 — CID 141481944

IUPACbenzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1(c1ncc3c(Cl)nccn13)CC2
InChIInChI=1S/C20H19ClN4O2/c21-17-16-12-23-18(24(16)11-10-22-17)20-8-6-15(7-9-20)25(20)19(26)27-13-14-4-2-1-3-5-14/h1-5,10-12,15H,6-9,13H2
InChIKeyDDXUFXPMUJFDIB-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.17
Rot. Bonds3

About benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 141481944) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID141481944
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Namebenzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1(c1ncc3c(Cl)nccn13)CC2
InChIInChI=1S/C20H19ClN4O2/c21-17-16-12-23-18(24(16)11-10-22-17)20-8-6-15(7-9-20)25(20)19(26)27-13-14-4-2-1-3-5-14/h1-5,10-12,15H,6-9,13H2
InChIKeyDDXUFXPMUJFDIB-UHFFFAOYSA-N
XLogP4.17
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 141481944) is benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is O=C(OCc1ccccc1)N1C2CCC1(c1ncc3c(Cl)nccn13)CC2.
What is the InChIKey of benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is DDXUFXPMUJFDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-17-16-12-23-18(24(16)11-10-22-17)20-8-6-15(7-9-20)25(20)19(26)27-13-14-4-2-1-3-5-14/h1-5,10-12,15H,6-9,13H2.
What are the key properties of benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 141481944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).