2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol

C27H29FN2O — CID 142819633

IUPAC2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCCC(CC(O)c4ccc(F)cc4)C2(C)C3)cc1
InChIInChI=1S/C27H29FN2O/c1-18-6-12-24(13-7-18)30-25-14-21-4-3-5-22(27(21,2)16-20(25)17-29-30)15-26(31)19-8-10-23(28)11-9-19/h6-14,17,22,26,31H,3-5,15-16H2,1-2H3
InChIKeyGLIRXHBYNPEHBI-UHFFFAOYSA-N
MW416.54 g/mol
LogP6.19
Rot. Bonds4

About 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol

2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 142819633) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
PubChem CID142819633
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCCC(CC(O)c4ccc(F)cc4)C2(C)C3)cc1
InChIInChI=1S/C27H29FN2O/c1-18-6-12-24(13-7-18)30-25-14-21-4-3-5-22(27(21,2)16-20(25)17-29-30)15-26(31)19-8-10-23(28)11-9-19/h6-14,17,22,26,31H,3-5,15-16H2,1-2H3
InChIKeyGLIRXHBYNPEHBI-UHFFFAOYSA-N
XLogP6.19
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177
5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol
CID 142819625
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
N-[2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(4-chlorophenyl)ethyl]acetamide
CID 70825266
(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
CID 164619729
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide
CID 58980174
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
1-(4-fluorophenyl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
CID 66919502
2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
CID 91611206
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790

Frequently Asked Questions

What is the IUPAC name of 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol (CID 142819633) is 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol is Cc1ccc(-n2ncc3c2C=C2CCCC(CC(O)c4ccc(F)cc4)C2(C)C3)cc1.
What is the InChIKey of 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
The InChIKey is GLIRXHBYNPEHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-18-6-12-24(13-7-18)30-25-14-21-4-3-5-22(27(21,2)16-20(25)17-29-30)15-26(31)19-8-10-23(28)11-9-19/h6-14,17,22,26,31H,3-5,15-16H2,1-2H3.
What are the key properties of 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 416.54 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 142819633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).