4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide

C16H22FN3O — CID 81096252

IUPAC4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC3(O)CCCCC3C2)c(F)c1
InChIInChI=1S/C16H22FN3O/c17-13-9-11(15(18)19)4-5-14(13)20-8-7-16(21)6-2-1-3-12(16)10-20/h4-5,9,12,21H,1-3,6-8,10H2,(H3,18,19)
InChIKeyVDBNMUPTXLSNKZ-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.24
Rot. Bonds2

About 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide

4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide (PubChem CID 81096252) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
PubChem CID81096252
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC3(O)CCCCC3C2)c(F)c1
InChIInChI=1S/C16H22FN3O/c17-13-9-11(15(18)19)4-5-14(13)20-8-7-16(21)6-2-1-3-12(16)10-20/h4-5,9,12,21H,1-3,6-8,10H2,(H3,18,19)
InChIKeyVDBNMUPTXLSNKZ-UHFFFAOYSA-N
XLogP2.24
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone
CID 81095824
3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625734
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide
CID 114769124
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
CID 81108525
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
CID 81099253
3-fluoro-4-(3-propylpyrrolidin-1-yl)benzenecarboximidamide
CID 113417637
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 66391530
2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097818
3-fluoro-4-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 43658248
3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253493
2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095350
3-fluoro-4-(4-methoxypiperidin-1-yl)benzenecarboximidamide
CID 43658309

Frequently Asked Questions

What is the IUPAC name of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide (CID 81096252) is 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC3(O)CCCCC3C2)c(F)c1.
What is the InChIKey of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide?
The InChIKey is VDBNMUPTXLSNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-13-9-11(15(18)19)4-5-14(13)20-8-7-16(21)6-2-1-3-12(16)10-20/h4-5,9,12,21H,1-3,6-8,10H2,(H3,18,19).
What are the key properties of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide?
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide has a molecular weight of 291.37 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 81096252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).