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

C22H27FN2O2 — CID 164868023

IUPAC8-fluoro-N-hydroxy-2-[(1-methyl-5-tricyclo[5.2.1.03,9]dec-8-enyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCC12CC3C=C1C(CC(CN1CCc4cc(C(=O)NO)cc(F)c4C1)C3)C2
InChIInChI=1S/C22H27FN2O2/c1-22-9-13-4-14(5-17(10-22)19(22)6-13)11-25-3-2-15-7-16(21(26)24-27)8-20(23)18(15)12-25/h6-8,13-14,17,27H,2-5,9-12H2,1H3,(H,24,26)
InChIKeyTUIFFUGVDIDPAV-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.69
Rot. Bonds3

About 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

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 (PubChem CID 164868023) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-fluoro-N-hydroxy-2-[(1-methyl-5-tricyclo[5.2.1.03,9]dec-8-enyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID164868023
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name8-fluoro-N-hydroxy-2-[(1-methyl-5-tricyclo[5.2.1.03,9]dec-8-enyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCC12CC3C=C1C(CC(CN1CCc4cc(C(=O)NO)cc(F)c4C1)C3)C2
InChIInChI=1S/C22H27FN2O2/c1-22-9-13-4-14(5-17(10-22)19(22)6-13)11-25-3-2-15-7-16(21(26)24-27)8-20(23)18(15)12-25/h6-8,13-14,17,27H,2-5,9-12H2,1H3,(H,24,26)
InChIKeyTUIFFUGVDIDPAV-UHFFFAOYSA-N
XLogP3.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868372
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-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868140
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-[(8S)-spiro[3.5]nonan-8-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 171594598
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-azaspiro[3.5]nonan-7-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868826
8-fluoro-N-hydroxy-2-[3-[3-(methylamino)propyl]cyclobutyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;molecular hydrogen
CID 164868845

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CC3C=C1C(CC(CN1CCc4cc(C(=O)NO)cc(F)c4C1)C3)C2.
What is the InChIKey of 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?
The InChIKey is TUIFFUGVDIDPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-22-9-13-4-14(5-17(10-22)19(22)6-13)11-25-3-2-15-7-16(21(26)24-27)8-20(23)18(15)12-25/h6-8,13-14,17,27H,2-5,9-12H2,1H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 370.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164868023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).