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

C26H27FN2O2 — CID 142819625

IUPAC5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol
SMILESCc1ccc(-n2ncc3c2C=C2CCCC(C(O)c4ccc(F)c(O)c4)C2(C)C3)cc1
InChIInChI=1S/C26H27FN2O2/c1-16-6-9-20(10-7-16)29-23-13-19-4-3-5-21(26(19,2)14-18(23)15-28-29)25(31)17-8-11-22(27)24(30)12-17/h6-13,15,21,25,30-31H,3-5,14H2,1-2H3
InChIKeyDAWPTHWKIZBSND-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.50
Rot. Bonds3

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

5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol (PubChem CID 142819625) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol.

Molecular Properties

Compound Name5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol
PubChem CID142819625
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol
SMILESCc1ccc(-n2ncc3c2C=C2CCCC(C(O)c4ccc(F)c(O)c4)C2(C)C3)cc1
InChIInChI=1S/C26H27FN2O2/c1-16-6-9-20(10-7-16)29-23-13-19-4-3-5-21(26(19,2)14-18(23)15-28-29)25(31)17-8-11-22(27)24(30)12-17/h6-13,15,21,25,30-31H,3-5,14H2,1-2H3
InChIKeyDAWPTHWKIZBSND-UHFFFAOYSA-N
XLogP5.50
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-pyridin-4-ylmethanol
CID 142819447
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate
CID 160814098
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(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
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol
CID 10317646
(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
CID 164619729
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(hydroxymethyl)phenyl]methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-[tri(propan-2-yl)silyloxymethyl]phenyl]methanol;methane;molecular hydrogen
CID 159453543
(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol
CID 142819548
(2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane
CID 158247043
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177
[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
CID 142958371

Frequently Asked Questions

What is the IUPAC name of 5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol?
The IUPAC name of 5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol (CID 142819625) is 5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol.
What is the SMILES notation for 5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol?
The canonical SMILES for 5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol is Cc1ccc(-n2ncc3c2C=C2CCCC(C(O)c4ccc(F)c(O)c4)C2(C)C3)cc1.
What is the InChIKey of 5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol?
The InChIKey is DAWPTHWKIZBSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-16-6-9-20(10-7-16)29-23-13-19-4-3-5-21(26(19,2)14-18(23)15-28-29)25(31)17-8-11-22(27)24(30)12-17/h6-13,15,21,25,30-31H,3-5,14H2,1-2H3.
What are the key properties of 5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol?
5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol has a molecular weight of 418.51 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol is sourced from PubChem (CID 142819625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).