2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C14H18BrN3O — CID 103350000

IUPAC2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNc1cc(Br)cc(CN2CCN3C(=O)CCC3C2)c1
InChIInChI=1S/C14H18BrN3O/c15-11-5-10(6-12(16)7-11)8-17-3-4-18-13(9-17)1-2-14(18)19/h5-7,13H,1-4,8-9,16H2
InChIKeyFAKMPDFIELJRLH-UHFFFAOYSA-N
MW324.22 g/mol
LogP1.84
Rot. Bonds2

About 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 103350000) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID103350000
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNc1cc(Br)cc(CN2CCN3C(=O)CCC3C2)c1
InChIInChI=1S/C14H18BrN3O/c15-11-5-10(6-12(16)7-11)8-17-3-4-18-13(9-17)1-2-14(18)19/h5-7,13H,1-4,8-9,16H2
InChIKeyFAKMPDFIELJRLH-UHFFFAOYSA-N
XLogP1.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 102814227
2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 113343618
2-[(3-hydroxyphenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82983386
2-[(5-bromo-2-methoxyphenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863802
1-[(3-amino-5-bromophenyl)methyl]-4-methylpiperidin-3-ol
CID 103350030
2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863191
2-[(6-amino-2-pyridinyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862697
2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863084
2-[(5-aminothiadiazol-4-yl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863304
1-[(3-amino-5-bromophenyl)methyl]azocan-2-one
CID 103350061
2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855786

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 103350000) is 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is Nc1cc(Br)cc(CN2CCN3C(=O)CCC3C2)c1.
What is the InChIKey of 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is FAKMPDFIELJRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-11-5-10(6-12(16)7-11)8-17-3-4-18-13(9-17)1-2-14(18)19/h5-7,13H,1-4,8-9,16H2.
What are the key properties of 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 324.22 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 103350000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).