4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol

C24H21FN2O — CID 155548288

IUPAC4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol
SMILESOc1ccc(C2=CCCC[C@]23C=Cc2c(cnn2-c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C24H21FN2O/c25-19-6-8-20(9-7-19)27-23-12-14-24(15-18(23)16-26-27)13-2-1-3-22(24)17-4-10-21(28)11-5-17/h3-12,14,16,28H,1-2,13,15H2/t24-/m1/s1
InChIKeyFFKAKVHDQLARRR-XMMPIXPASA-N
MW372.44 g/mol
LogP5.54
Rot. Bonds2

About 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol

4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol (PubChem CID 155548288) has the molecular formula C24H21FN2O and a molecular weight of 372.44 g/mol. Its IUPAC name is 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol.

Molecular Properties

Compound Name4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol
PubChem CID155548288
Molecular FormulaC24H21FN2O
Molecular Weight372.44 g/mol
Exact Mass372.16
IUPAC Name4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol
SMILESOc1ccc(C2=CCCC[C@]23C=Cc2c(cnn2-c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C24H21FN2O/c25-19-6-8-20(9-7-19)27-23-12-14-24(15-18(23)16-26-27)13-2-1-3-22(24)17-4-10-21(28)11-5-17/h3-12,14,16,28H,1-2,13,15H2/t24-/m1/s1
InChIKeyFFKAKVHDQLARRR-XMMPIXPASA-N
XLogP5.54
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol?
The IUPAC name of 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol (CID 155548288) is 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol.
What is the SMILES notation for 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol?
The canonical SMILES for 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol is Oc1ccc(C2=CCCC[C@]23C=Cc2c(cnn2-c2ccc(F)cc2)C3)cc1.
What is the InChIKey of 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol?
The InChIKey is FFKAKVHDQLARRR-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21FN2O/c25-19-6-8-20(9-7-19)27-23-12-14-24(15-18(23)16-26-27)13-2-1-3-22(24)17-4-10-21(28)11-5-17/h3-12,14,16,28H,1-2,13,15H2/t24-/m1/s1.
What are the key properties of 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol?
4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol has a molecular weight of 372.44 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-1-(4-fluorophenyl)spiro[4H-indazole-5,6'-cyclohexene]-1'-yl]phenol is sourced from PubChem (CID 155548288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).