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

C27H29FN2O — CID 142819614

IUPAC(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C27H29FN2O/c1-18-7-13-23(14-8-18)30-24-15-21-5-4-6-25(26(21,2)16-19(24)17-29-30)27(3,31)20-9-11-22(28)12-10-20/h7-15,17,25,31H,4-6,16H2,1-3H3/t25-,26-,27-/m0/s1
InChIKeyCSKIMOQSDDVZQL-QKDODKLFSA-N
MW416.54 g/mol
LogP5.97
Rot. Bonds3

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

(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 142819614) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
PubChem CID142819614
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C27H29FN2O/c1-18-7-13-23(14-8-18)30-24-15-21-5-4-6-25(26(21,2)16-19(24)17-29-30)27(3,31)20-9-11-22(28)12-10-20/h7-15,17,25,31H,4-6,16H2,1-3H3/t25-,26-,27-/m0/s1
InChIKeyCSKIMOQSDDVZQL-QKDODKLFSA-N
XLogP5.97
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol (CID 142819614) is (1R)-1-[(4aR,5S)-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 (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol is Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1.
What is the InChIKey of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
The InChIKey is CSKIMOQSDDVZQL-QKDODKLFSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-18-7-13-23(14-8-18)30-24-15-21-5-4-6-25(26(21,2)16-19(24)17-29-30)27(3,31)20-9-11-22(28)12-10-20/h7-15,17,25,31H,4-6,16H2,1-3H3/t25-,26-,27-/m0/s1.
What are the key properties of (1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
(1R)-1-[(4aR,5S)-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 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4aR,5S)-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 142819614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).