7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C11H14BrN3OS — CID 79091597

IUPAC7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(Cc3cc(Br)cs3)CCN12
InChIInChI=1S/C11H14BrN3OS/c12-8-3-10(17-7-8)6-14-1-2-15-9(5-14)4-13-11(15)16/h3,7,9H,1-2,4-6H2,(H,13,16)
InChIKeyIHXVHOLGTQPQHV-UHFFFAOYSA-N
MW316.22 g/mol
LogP1.72
Rot. Bonds2

About 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79091597) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79091597
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(Cc3cc(Br)cs3)CCN12
InChIInChI=1S/C11H14BrN3OS/c12-8-3-10(17-7-8)6-14-1-2-15-9(5-14)4-13-11(15)16/h3,7,9H,1-2,4-6H2,(H,13,16)
InChIKeyIHXVHOLGTQPQHV-UHFFFAOYSA-N
XLogP1.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79091597) is 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NCC2CN(Cc3cc(Br)cs3)CCN12.
What is the InChIKey of 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is IHXVHOLGTQPQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c12-8-3-10(17-7-8)6-14-1-2-15-9(5-14)4-13-11(15)16/h3,7,9H,1-2,4-6H2,(H,13,16).
What are the key properties of 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 316.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79091597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).