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

C20H18ClIN4O2 — CID 141481949

IUPACbenzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1(c1nc(I)c3c(Cl)nccn13)CC2
InChIInChI=1S/C20H18ClIN4O2/c21-16-15-17(22)24-18(25(15)11-10-23-16)20-8-6-14(7-9-20)26(20)19(27)28-12-13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2
InChIKeyBOKOHXQYSQNUBJ-UHFFFAOYSA-N
MW508.75 g/mol
LogP4.78
Rot. Bonds3

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

benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 141481949) has the molecular formula C20H18ClIN4O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID141481949
Molecular FormulaC20H18ClIN4O2
Molecular Weight508.75 g/mol
Exact Mass508.02
IUPAC Namebenzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1(c1nc(I)c3c(Cl)nccn13)CC2
InChIInChI=1S/C20H18ClIN4O2/c21-16-15-17(22)24-18(25(15)11-10-23-16)20-8-6-14(7-9-20)26(20)19(27)28-12-13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2
InChIKeyBOKOHXQYSQNUBJ-UHFFFAOYSA-N
XLogP4.78
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.75
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 141481949) is benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is O=C(OCc1ccccc1)N1C2CCC1(c1nc(I)c3c(Cl)nccn13)CC2.
What is the InChIKey of benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is BOKOHXQYSQNUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClIN4O2/c21-16-15-17(22)24-18(25(15)11-10-23-16)20-8-6-14(7-9-20)26(20)19(27)28-12-13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2.
What are the key properties of benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 508.75 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(8-chloro-1-iodoimidazo[1,5-a]pyrazin-3-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 141481949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).