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

C27H29FN2O2 — CID 164619712

IUPAC(1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
SMILESCOc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C27H29FN2O2/c1-26-16-18-17-29-30(22-11-13-23(32-3)14-12-22)24(18)15-20(26)5-4-6-25(26)27(2,31)19-7-9-21(28)10-8-19/h7-15,17,25,31H,4-6,16H2,1-3H3/t25-,26-,27-/m0/s1
InChIKeyJNJPJQZFHPSIOW-QKDODKLFSA-N
MW432.54 g/mol
LogP5.67
Rot. Bonds4

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

(1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 164619712) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is (1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
PubChem CID164619712
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name(1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
SMILESCOc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C27H29FN2O2/c1-26-16-18-17-29-30(22-11-13-23(32-3)14-12-22)24(18)15-20(26)5-4-6-25(26)27(2,31)19-7-9-21(28)10-8-19/h7-15,17,25,31H,4-6,16H2,1-3H3/t25-,26-,27-/m0/s1
InChIKeyJNJPJQZFHPSIOW-QKDODKLFSA-N
XLogP5.67
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of (1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol (CID 164619712) is (1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-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)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for (1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol is COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1.
What is the InChIKey of (1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
The InChIKey is JNJPJQZFHPSIOW-QKDODKLFSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-26-16-18-17-29-30(22-11-13-23(32-3)14-12-22)24(18)15-20(26)5-4-6-25(26)27(2,31)19-7-9-21(28)10-8-19/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)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol?
(1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 432.54 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 164619712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).