2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide

C16H22FN3O — CID 77004498

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1N1CCCC2CCCCC21
InChIInChI=1S/C16H22FN3O/c17-12-7-8-15(13(10-12)16(18)19-21)20-9-3-5-11-4-1-2-6-14(11)20/h7-8,10-11,14,21H,1-6,9H2,(H2,18,19)
InChIKeyAKGLVAFQPLZETF-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.08
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77004498) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77004498
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1N1CCCC2CCCCC21
InChIInChI=1S/C16H22FN3O/c17-12-7-8-15(13(10-12)16(18)19-21)20-9-3-5-11-4-1-2-6-14(11)20/h7-8,10-11,14,21H,1-6,9H2,(H2,18,19)
InChIKeyAKGLVAFQPLZETF-UHFFFAOYSA-N
XLogP3.08
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76928015
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929996
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 82749806
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]ethanone
CID 65320481
5-fluoro-N'-hydroxy-2-pyrrolidin-1-ylbenzenecarboximidamide
CID 77016942
2-(2-cyclopentylpyrrolidin-1-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79515430
2-(azocan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004264
5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77004346
2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77064459
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004542
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 102726568
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine
CID 102726753

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77004498) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cc(F)ccc1N1CCCC2CCCCC21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is AKGLVAFQPLZETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-12-7-8-15(13(10-12)16(18)19-21)20-9-3-5-11-4-1-2-6-14(11)20/h7-8,10-11,14,21H,1-6,9H2,(H2,18,19).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 291.37 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77004498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).