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

C32H31FN2O2 — CID 11755489

IUPAC(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-phenoxyphenyl)ethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H31FN2O2/c1-32-20-23-21-34-35(26-14-12-25(33)13-15-26)30(23)19-24(32)6-5-9-29(32)31(36)18-22-10-16-28(17-11-22)37-27-7-3-2-4-8-27/h2-4,7-8,10-17,19,21,29,31,36H,5-6,9,18,20H2,1H3/t29-,31+,32+/m1/s1
InChIKeyBFXQTYBDPUPSQV-GHPAMLPFSA-N
MW494.61 g/mol
LogP7.15
Rot. Bonds6

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

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-phenoxyphenyl)ethanol (PubChem CID 11755489) has the molecular formula C32H31FN2O2 and a molecular weight of 494.61 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-phenoxyphenyl)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-phenoxyphenyl)ethanol
PubChem CID11755489
Molecular FormulaC32H31FN2O2
Molecular Weight494.61 g/mol
Exact Mass494.24
IUPAC Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-phenoxyphenyl)ethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H31FN2O2/c1-32-20-23-21-34-35(26-14-12-25(33)13-15-26)30(23)19-24(32)6-5-9-29(32)31(36)18-22-10-16-28(17-11-22)37-27-7-3-2-4-8-27/h2-4,7-8,10-17,19,21,29,31,36H,5-6,9,18,20H2,1H3/t29-,31+,32+/m1/s1
InChIKeyBFXQTYBDPUPSQV-GHPAMLPFSA-N
XLogP7.15
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-phenoxyphenyl)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-(4-phenoxyphenyl)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-phenoxyphenyl)ethanol (CID 11755489) is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)ethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(Oc2ccccc2)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-phenoxyphenyl)ethanol?
The InChIKey is BFXQTYBDPUPSQV-GHPAMLPFSA-N. The full InChI is InChI=1S/C32H31FN2O2/c1-32-20-23-21-34-35(26-14-12-25(33)13-15-26)30(23)19-24(32)6-5-9-29(32)31(36)18-22-10-16-28(17-11-22)37-27-7-3-2-4-8-27/h2-4,7-8,10-17,19,21,29,31,36H,5-6,9,18,20H2,1H3/t29-,31+,32+/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-phenoxyphenyl)ethanol?
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-phenoxyphenyl)ethanol has a molecular weight of 494.61 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenoxyphenyl)ethanol is sourced from PubChem (CID 11755489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).