(4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one

C23H22FN4O2+ — CID 7075377

IUPAC(4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
SMILESO=C1C[C@@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(O)=C1[C@@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C23H21FN4O2/c24-16-7-5-15(6-8-16)18-11-19(29)20(23(30)22(18)28-13-25-12-27-28)21-17-4-2-1-3-14(17)9-10-26-21/h1-8,12-13,18,21-22,26,30H,9-11H2/p+1/t18-,21+,22+/m0/s1
InChIKeyFXLNDTHFEDSOJP-VLCRHTCISA-O
MW405.45 g/mol
LogP2.39
Rot. Bonds3

About (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one

(4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (PubChem CID 7075377) has the molecular formula C23H22FN4O2+ and a molecular weight of 405.45 g/mol. Its IUPAC name is (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
PubChem CID7075377
Molecular FormulaC23H22FN4O2+
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
SMILESO=C1C[C@@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(O)=C1[C@@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C23H21FN4O2/c24-16-7-5-15(6-8-16)18-11-19(29)20(23(30)22(18)28-13-25-12-27-28)21-17-4-2-1-3-14(17)9-10-26-21/h1-8,12-13,18,21-22,26,30H,9-11H2/p+1/t18-,21+,22+/m0/s1
InChIKeyFXLNDTHFEDSOJP-VLCRHTCISA-O
XLogP2.39
TPSA84.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one with MolForge

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Related Compounds

(4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 11872312
(4R,5S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 11872316
(4S,5S)-5-(furan-2-yl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 11872314
(4S,5S)-3-hydroxy-5-(4-methoxyphenyl)-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 7075506
(4S)-5-(furan-2-yl)-3-hydroxy-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
CID 11872313
1-cyclohexyl-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidine-2,4-dione
CID 7447427
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one
CID 7441666
2-fluoro-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
CID 79271501
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
(1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one
CID 163402308
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095527

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (CID 7075377) is (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one is O=C1C[C@@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(O)=C1[C@@H]1[NH2+]CCc2ccccc21.
What is the InChIKey of (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The InChIKey is FXLNDTHFEDSOJP-VLCRHTCISA-O. The full InChI is InChI=1S/C23H21FN4O2/c24-16-7-5-15(6-8-16)18-11-19(29)20(23(30)22(18)28-13-25-12-27-28)21-17-4-2-1-3-14(17)9-10-26-21/h1-8,12-13,18,21-22,26,30H,9-11H2/p+1/t18-,21+,22+/m0/s1.
What are the key properties of (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
(4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one has a molecular weight of 405.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(4-fluorophenyl)-3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 7075377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).