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

C30H35FN2O — CID 10456872

IUPAC(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-tert-butylphenyl)ethanol
SMILESCC(C)(C)c1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIInChI=1S/C30H35FN2O/c1-29(2,3)22-10-8-20(9-11-22)16-28(34)26-7-5-6-23-17-27-21(18-30(23,26)4)19-32-33(27)25-14-12-24(31)13-15-25/h8-15,17,19,26,28,34H,5-7,16,18H2,1-4H3/t26-,28+,30+/m1/s1
InChIKeyCIIXRFPGCXAKMO-BOACMQGQSA-N
MW458.62 g/mol
LogP6.66
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-tert-butylphenyl)ethanol

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-tert-butylphenyl)ethanol (PubChem CID 10456872) has the molecular formula C30H35FN2O and a molecular weight of 458.62 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-tert-butylphenyl)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-tert-butylphenyl)ethanol
PubChem CID10456872
Molecular FormulaC30H35FN2O
Molecular Weight458.62 g/mol
Exact Mass458.27
IUPAC Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-tert-butylphenyl)ethanol
SMILESCC(C)(C)c1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIInChI=1S/C30H35FN2O/c1-29(2,3)22-10-8-20(9-11-22)16-28(34)26-7-5-6-23-17-27-21(18-30(23,26)4)19-32-33(27)25-14-12-24(31)13-15-25/h8-15,17,19,26,28,34H,5-7,16,18H2,1-4H3/t26-,28+,30+/m1/s1
InChIKeyCIIXRFPGCXAKMO-BOACMQGQSA-N
XLogP6.66
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 56.66
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-(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)ethanol (CID 10456872) is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)ethanol is CC(C)(C)c1ccc(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-tert-butylphenyl)ethanol?
The InChIKey is CIIXRFPGCXAKMO-BOACMQGQSA-N. The full InChI is InChI=1S/C30H35FN2O/c1-29(2,3)22-10-8-20(9-11-22)16-28(34)26-7-5-6-23-17-27-21(18-30(23,26)4)19-32-33(27)25-14-12-24(31)13-15-25/h8-15,17,19,26,28,34H,5-7,16,18H2,1-4H3/t26-,28+,30+/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-tert-butylphenyl)ethanol?
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-tert-butylphenyl)ethanol has a molecular weight of 458.62 g/mol, XLogP of 6.66, 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-tert-butylphenyl)ethanol is sourced from PubChem (CID 10456872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).