7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C14H18BrN3O2 — CID 79091966

IUPAC7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCC(O)c1ccc(N2CCN3C(=O)NCC3C2)c(Br)c1
InChIInChI=1S/C14H18BrN3O2/c1-9(19)10-2-3-13(12(15)6-10)17-4-5-18-11(8-17)7-16-14(18)20/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,16,20)
InChIKeyLAMDMTBWDBSZSG-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.72
Rot. Bonds2

About 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79091966) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79091966
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCC(O)c1ccc(N2CCN3C(=O)NCC3C2)c(Br)c1
InChIInChI=1S/C14H18BrN3O2/c1-9(19)10-2-3-13(12(15)6-10)17-4-5-18-11(8-17)7-16-14(18)20/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,16,20)
InChIKeyLAMDMTBWDBSZSG-UHFFFAOYSA-N
XLogP1.72
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79091966) is 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is CC(O)c1ccc(N2CCN3C(=O)NCC3C2)c(Br)c1.
What is the InChIKey of 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is LAMDMTBWDBSZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-9(19)10-2-3-13(12(15)6-10)17-4-5-18-11(8-17)7-16-14(18)20/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,16,20).
What are the key properties of 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 340.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79091966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).