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

C16H22FN3O — CID 103296644

IUPAC(5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCc1cc(N)cc(C(=O)N2CC3CCCN3CC2C)c1F
InChIInChI=1S/C16H22FN3O/c1-10-6-12(18)7-14(15(10)17)16(21)20-9-13-4-3-5-19(13)8-11(20)2/h6-7,11,13H,3-5,8-9,18H2,1-2H3
InChIKeyUJRAYLGCIWNCTK-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.03
Rot. Bonds1

About (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

(5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (PubChem CID 103296644) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
PubChem CID103296644
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCc1cc(N)cc(C(=O)N2CC3CCCN3CC2C)c1F
InChIInChI=1S/C16H22FN3O/c1-10-6-12(18)7-14(15(10)17)16(21)20-9-13-4-3-5-19(13)8-11(20)2/h6-7,11,13H,3-5,8-9,18H2,1-2H3
InChIKeyUJRAYLGCIWNCTK-UHFFFAOYSA-N
XLogP2.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (CID 103296644) is (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is Cc1cc(N)cc(C(=O)N2CC3CCCN3CC2C)c1F.
What is the InChIKey of (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is UJRAYLGCIWNCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-10-6-12(18)7-14(15(10)17)16(21)20-9-13-4-3-5-19(13)8-11(20)2/h6-7,11,13H,3-5,8-9,18H2,1-2H3.
What are the key properties of (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
(5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 291.37 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-fluoro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 103296644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).