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

C27H29FN2O — CID 10319739

IUPAC(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol
SMILESCc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIInChI=1S/C27H29FN2O/c1-18-6-8-19(9-7-18)14-26(31)24-5-3-4-21-15-25-20(16-27(21,24)2)17-29-30(25)23-12-10-22(28)11-13-23/h6-13,15,17,24,26,31H,3-5,14,16H2,1-2H3/t24-,26+,27+/m1/s1
InChIKeyMYCFEQUEOWZARC-STXQHDJLSA-N
MW416.54 g/mol
LogP5.67
Rot. Bonds4

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

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol (PubChem CID 10319739) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol
PubChem CID10319739
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol
SMILESCc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIInChI=1S/C27H29FN2O/c1-18-6-8-19(9-7-18)14-26(31)24-5-3-4-21-15-25-20(16-27(21,24)2)17-29-30(25)23-12-10-22(28)11-13-23/h6-13,15,17,24,26,31H,3-5,14,16H2,1-2H3/t24-,26+,27+/m1/s1
InChIKeyMYCFEQUEOWZARC-STXQHDJLSA-N
XLogP5.67
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 ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol?
The IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol (CID 10319739) is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol.
What is the SMILES notation for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol?
The canonical SMILES for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol is Cc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1.
What is the InChIKey of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol?
The InChIKey is MYCFEQUEOWZARC-STXQHDJLSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-18-6-8-19(9-7-18)14-26(31)24-5-3-4-21-15-25-20(16-27(21,24)2)17-29-30(25)23-12-10-22(28)11-13-23/h6-13,15,17,24,26,31H,3-5,14,16H2,1-2H3/t24-,26+,27+/m1/s1.
What are the key properties of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol?
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol has a molecular weight of 416.54 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methylphenyl)ethanol is sourced from PubChem (CID 10319739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).