(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol

C26H26F2N2O — CID 10454813

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol
SMILESCc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIInChI=1S/C26H26F2N2O/c1-16-12-17(6-11-23(16)28)25(31)22-5-3-4-19-13-24-18(14-26(19,22)2)15-29-30(24)21-9-7-20(27)8-10-21/h6-13,15,22,25,31H,3-5,14H2,1-2H3/t22-,25+,26+/m1/s1
InChIKeyCQWCKQOYMCYQST-RZFJZAQRSA-N
MW420.50 g/mol
LogP5.94
Rot. Bonds3

About (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol (PubChem CID 10454813) has the molecular formula C26H26F2N2O and a molecular weight of 420.50 g/mol. Its IUPAC name is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol
PubChem CID10454813
Molecular FormulaC26H26F2N2O
Molecular Weight420.50 g/mol
Exact Mass420.20
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol
SMILESCc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIInChI=1S/C26H26F2N2O/c1-16-12-17(6-11-23(16)28)25(31)22-5-3-4-19-13-24-18(14-26(19,22)2)15-29-30(24)21-9-7-20(27)8-10-21/h6-13,15,22,25,31H,3-5,14H2,1-2H3/t22-,25+,26+/m1/s1
InChIKeyCQWCKQOYMCYQST-RZFJZAQRSA-N
XLogP5.94
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol 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 (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol?
The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol (CID 10454813) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol.
What is the SMILES notation for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol?
The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol is Cc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F.
What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol?
The InChIKey is CQWCKQOYMCYQST-RZFJZAQRSA-N. The full InChI is InChI=1S/C26H26F2N2O/c1-16-12-17(6-11-23(16)28)25(31)22-5-3-4-19-13-24-18(14-26(19,22)2)15-29-30(24)21-9-7-20(27)8-10-21/h6-13,15,22,25,31H,3-5,14H2,1-2H3/t22-,25+,26+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol?
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol has a molecular weight of 420.50 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-methylphenyl)methanol is sourced from PubChem (CID 10454813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).