8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C18H24FN3O2 — CID 164868272

IUPAC8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1CC2CC(C1)C2CN1CCc2cc(C(=O)NO)cc(F)c2C1
InChIInChI=1S/C18H24FN3O2/c1-21-7-13-5-14(8-21)15(13)9-22-3-2-11-4-12(18(23)20-24)6-17(19)16(11)10-22/h4,6,13-15,24H,2-3,5,7-10H2,1H3,(H,20,23)
InChIKeyJQYNSQTYFATVCN-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.50
Rot. Bonds3

About 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 164868272) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID164868272
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1CC2CC(C1)C2CN1CCc2cc(C(=O)NO)cc(F)c2C1
InChIInChI=1S/C18H24FN3O2/c1-21-7-13-5-14(8-21)15(13)9-22-3-2-11-4-12(18(23)20-24)6-17(19)16(11)10-22/h4,6,13-15,24H,2-3,5,7-10H2,1H3,(H,20,23)
InChIKeyJQYNSQTYFATVCN-UHFFFAOYSA-N
XLogP1.50
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868837
8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868372
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598384
2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868212
8-fluoro-N-hydroxy-2-[(1-methyl-5-tricyclo[5.2.1.03,9]dec-8-enyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868023
2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868140
8-fluoro-N-hydroxy-2-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868132
5-fluoro-N-hydroxy-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155598438
2-[(2-cyclopropyl-2-azabicyclo[3.1.0]hexan-1-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868484
2-[(E)-2-ethyl-2-methyldec-5-enyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868367
8-fluoro-N-hydroxy-2-[3-[3-(methylamino)propyl]cyclobutyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;molecular hydrogen
CID 164868845
8-fluoro-N-hydroxy-2-[(3R,4R)-5-methyl-5-azaspiro[3.5]nonan-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868176

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 164868272) is 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CN1CC2CC(C1)C2CN1CCc2cc(C(=O)NO)cc(F)c2C1.
What is the InChIKey of 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is JQYNSQTYFATVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-21-7-13-5-14(8-21)15(13)9-22-3-2-11-4-12(18(23)20-24)6-17(19)16(11)10-22/h4,6,13-15,24H,2-3,5,7-10H2,1H3,(H,20,23).
What are the key properties of 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 164868272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).