3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide

C15H21FN4O — CID 107117227

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CN2CCN3CCCC3C2)c1F
InChIInChI=1S/C15H21FN4O/c16-14-11(3-1-5-13(14)15(17)18-21)9-19-7-8-20-6-2-4-12(20)10-19/h1,3,5,12,21H,2,4,6-10H2,(H2,17,18)
InChIKeyCHEVVXHYGOZWEM-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.20
Rot. Bonds3

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107117227) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107117227
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CN2CCN3CCCC3C2)c1F
InChIInChI=1S/C15H21FN4O/c16-14-11(3-1-5-13(14)15(17)18-21)9-19-7-8-20-6-2-4-12(20)10-19/h1,3,5,12,21H,2,4,6-10H2,(H2,17,18)
InChIKeyCHEVVXHYGOZWEM-UHFFFAOYSA-N
XLogP1.20
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107117227) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1cccc(CN2CCN3CCCC3C2)c1F.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is CHEVVXHYGOZWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O/c16-14-11(3-1-5-13(14)15(17)18-21)9-19-7-8-20-6-2-4-12(20)10-19/h1,3,5,12,21H,2,4,6-10H2,(H2,17,18).
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 292.36 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107117227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).