3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone

C14H18FN3O — CID 61107906

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
SMILESNc1cc(C(=O)N2CCN3CCCC3C2)ccc1F
InChIInChI=1S/C14H18FN3O/c15-12-4-3-10(8-13(12)16)14(19)18-7-6-17-5-1-2-11(17)9-18/h3-4,8,11H,1-2,5-7,9,16H2
InChIKeyMIORIPVJIPAQBJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.33
Rot. Bonds1

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone (PubChem CID 61107906) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
PubChem CID61107906
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
SMILESNc1cc(C(=O)N2CCN3CCCC3C2)ccc1F
InChIInChI=1S/C14H18FN3O/c15-12-4-3-10(8-13(12)16)14(19)18-7-6-17-5-1-2-11(17)9-18/h3-4,8,11H,1-2,5-7,9,16H2
InChIKeyMIORIPVJIPAQBJ-UHFFFAOYSA-N
XLogP1.33
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.33
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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-amino-2,4-difluorophenyl)methanone
CID 61109997
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinylphenyl)methanone
CID 79946058
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 79759271
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
CID 81005040
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 79946189
(4-amino-3-hydroxyphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107075245

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone (CID 61107906) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone is Nc1cc(C(=O)N2CCN3CCCC3C2)ccc1F.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone?
The InChIKey is MIORIPVJIPAQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-12-4-3-10(8-13(12)16)14(19)18-7-6-17-5-1-2-11(17)9-18/h3-4,8,11H,1-2,5-7,9,16H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone has a molecular weight of 263.32 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone is sourced from PubChem (CID 61107906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).