2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C14H17F2N3O — CID 82855786

IUPAC2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNCc1cc(F)c(N2CCN3C(=O)CCC3C2)c(F)c1
InChIInChI=1S/C14H17F2N3O/c15-11-5-9(7-17)6-12(16)14(11)18-3-4-19-10(8-18)1-2-13(19)20/h5-6,10H,1-4,7-8,17H2
InChIKeyPBLSEGLLJCQGCI-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.23
Rot. Bonds2

About 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82855786) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82855786
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNCc1cc(F)c(N2CCN3C(=O)CCC3C2)c(F)c1
InChIInChI=1S/C14H17F2N3O/c15-11-5-9(7-17)6-12(16)14(11)18-3-4-19-10(8-18)1-2-13(19)20/h5-6,10H,1-4,7-8,17H2
InChIKeyPBLSEGLLJCQGCI-UHFFFAOYSA-N
XLogP1.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82855786) is 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is NCc1cc(F)c(N2CCN3C(=O)CCC3C2)c(F)c1.
What is the InChIKey of 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is PBLSEGLLJCQGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c15-11-5-9(7-17)6-12(16)14(11)18-3-4-19-10(8-18)1-2-13(19)20/h5-6,10H,1-4,7-8,17H2.
What are the key properties of 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 281.31 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82855786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).