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

C25H23FN2O — CID 155538097

IUPAC(5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene]
SMILESCOc1ccc(C2=CCCC[C@]23C=Cc2c(cnn2-c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C25H23FN2O/c1-29-22-11-5-18(6-12-22)23-4-2-3-14-25(23)15-13-24-19(16-25)17-27-28(24)21-9-7-20(26)8-10-21/h4-13,15,17H,2-3,14,16H2,1H3/t25-/m1/s1
InChIKeyZSVKRBSJGZUXBL-RUZDIDTESA-N
MW386.47 g/mol
LogP5.84
Rot. Bonds3

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

(5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene] (PubChem CID 155538097) has the molecular formula C25H23FN2O and a molecular weight of 386.47 g/mol. Its IUPAC name is (5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene].

Molecular Properties

Compound Name(5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene]
PubChem CID155538097
Molecular FormulaC25H23FN2O
Molecular Weight386.47 g/mol
Exact Mass386.18
IUPAC Name(5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene]
SMILESCOc1ccc(C2=CCCC[C@]23C=Cc2c(cnn2-c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C25H23FN2O/c1-29-22-11-5-18(6-12-22)23-4-2-3-14-25(23)15-13-24-19(16-25)17-27-28(24)21-9-7-20(26)8-10-21/h4-13,15,17H,2-3,14,16H2,1H3/t25-/m1/s1
InChIKeyZSVKRBSJGZUXBL-RUZDIDTESA-N
XLogP5.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-methoxyphenyl)ethan-1-ol
CID 10002931
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluoro-3-methoxyphenyl)methanol
CID 10478173
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](3,4-difluoro-5-methoxyphenyl)methanol
CID 11305564
4-[(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](hydroxy)methyl]phenol
CID 11463839
({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
CID 26325235
1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812599
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
(1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
CID 164621667
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6898261
[4-(4-Methoxyphenyl)-1-phenylpyrazol-3-yl]methanol
CID 2512462

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene]?
The IUPAC name of (5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene] (CID 155538097) is (5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene].
What is the SMILES notation for (5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene]?
The canonical SMILES for (5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene] is COc1ccc(C2=CCCC[C@]23C=Cc2c(cnn2-c2ccc(F)cc2)C3)cc1.
What is the InChIKey of (5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene]?
The InChIKey is ZSVKRBSJGZUXBL-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23FN2O/c1-29-22-11-5-18(6-12-22)23-4-2-3-14-25(23)15-13-24-19(16-25)17-27-28(24)21-9-7-20(26)8-10-21/h4-13,15,17H,2-3,14,16H2,1H3/t25-/m1/s1.
What are the key properties of (5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene]?
(5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene] has a molecular weight of 386.47 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene] is sourced from PubChem (CID 155538097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).