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

C28H31FN2O — CID 10048345

IUPAC(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(2,4-dimethylphenyl)ethanol
SMILESCc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c(C)c1
InChIInChI=1S/C28H31FN2O/c1-18-7-8-20(19(2)13-18)14-27(32)25-6-4-5-22-15-26-21(16-28(22,25)3)17-30-31(26)24-11-9-23(29)10-12-24/h7-13,15,17,25,27,32H,4-6,14,16H2,1-3H3/t25-,27+,28+/m1/s1
InChIKeyLEAZYPIXRKCBSP-PKXQUSJVSA-N
MW430.57 g/mol
LogP5.98
Rot. Bonds4

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

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(2,4-dimethylphenyl)ethanol (PubChem CID 10048345) has the molecular formula C28H31FN2O and a molecular weight of 430.57 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-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)ethanol
PubChem CID10048345
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(2,4-dimethylphenyl)ethanol
SMILESCc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c(C)c1
InChIInChI=1S/C28H31FN2O/c1-18-7-8-20(19(2)13-18)14-27(32)25-6-4-5-22-15-26-21(16-28(22,25)3)17-30-31(26)24-11-9-23(29)10-12-24/h7-13,15,17,25,27,32H,4-6,14,16H2,1-3H3/t25-,27+,28+/m1/s1
InChIKeyLEAZYPIXRKCBSP-PKXQUSJVSA-N
XLogP5.98
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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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-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)ethanol (CID 10048345) is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)ethanol is Cc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c(C)c1.
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-(2,4-dimethylphenyl)ethanol?
The InChIKey is LEAZYPIXRKCBSP-PKXQUSJVSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-18-7-8-20(19(2)13-18)14-27(32)25-6-4-5-22-15-26-21(16-28(22,25)3)17-30-31(26)24-11-9-23(29)10-12-24/h7-13,15,17,25,27,32H,4-6,14,16H2,1-3H3/t25-,27+,28+/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-(2,4-dimethylphenyl)ethanol?
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(2,4-dimethylphenyl)ethanol has a molecular weight of 430.57 g/mol, XLogP of 5.98, 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-(2,4-dimethylphenyl)ethanol is sourced from PubChem (CID 10048345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).