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

C25H24F2N2O — CID 10046928

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluorophenyl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1F
InChIInChI=1S/C25H24F2N2O/c1-25-14-16-15-28-29(19-11-9-18(26)10-12-19)23(16)13-17(25)5-4-7-21(25)24(30)20-6-2-3-8-22(20)27/h2-3,6,8-13,15,21,24,30H,4-5,7,14H2,1H3/t21-,24+,25+/m1/s1
InChIKeyULFZFOCFNUNNOQ-ZODMCCGTSA-N
MW406.48 g/mol
LogP5.63
Rot. Bonds3

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

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluorophenyl)methanol (PubChem CID 10046928) has the molecular formula C25H24F2N2O and a molecular weight of 406.48 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]-(2-fluorophenyl)methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluorophenyl)methanol
PubChem CID10046928
Molecular FormulaC25H24F2N2O
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluorophenyl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1F
InChIInChI=1S/C25H24F2N2O/c1-25-14-16-15-28-29(19-11-9-18(26)10-12-19)23(16)13-17(25)5-4-7-21(25)24(30)20-6-2-3-8-22(20)27/h2-3,6,8-13,15,21,24,30H,4-5,7,14H2,1H3/t21-,24+,25+/m1/s1
InChIKeyULFZFOCFNUNNOQ-ZODMCCGTSA-N
XLogP5.63
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-(2-fluorophenyl)methanol?
The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluorophenyl)methanol (CID 10046928) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluorophenyl)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]-(2-fluorophenyl)methanol?
The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluorophenyl)methanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1F.
What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluorophenyl)methanol?
The InChIKey is ULFZFOCFNUNNOQ-ZODMCCGTSA-N. The full InChI is InChI=1S/C25H24F2N2O/c1-25-14-16-15-28-29(19-11-9-18(26)10-12-19)23(16)13-17(25)5-4-7-21(25)24(30)20-6-2-3-8-22(20)27/h2-3,6,8-13,15,21,24,30H,4-5,7,14H2,1H3/t21-,24+,25+/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]-(2-fluorophenyl)methanol?
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluorophenyl)methanol has a molecular weight of 406.48 g/mol, XLogP of 5.63, 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]-(2-fluorophenyl)methanol is sourced from PubChem (CID 10046928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).