(R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol

C25H22F2N2O — CID 58980151

IUPAC(R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol
SMILESC[C@@]1([C@H](O)c2ccc(F)cc2)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21
InChIInChI=1S/C25H22F2N2O/c1-25(24(30)16-4-6-19(26)7-5-16)12-2-3-17-14-23-18(13-22(17)25)15-28-29(23)21-10-8-20(27)9-11-21/h4-11,13-15,24,30H,2-3,12H2,1H3/t24-,25-/m1/s1
InChIKeyUMSIURKDQACELL-JWQCQUIFSA-N
MW404.46 g/mol
LogP5.63
Rot. Bonds3

About (R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol

(R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol (PubChem CID 58980151) has the molecular formula C25H22F2N2O and a molecular weight of 404.46 g/mol. Its IUPAC name is (R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol.

Molecular Properties

Compound Name(R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol
PubChem CID58980151
Molecular FormulaC25H22F2N2O
Molecular Weight404.46 g/mol
Exact Mass404.17
IUPAC Name(R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol
SMILESC[C@@]1([C@H](O)c2ccc(F)cc2)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21
InChIInChI=1S/C25H22F2N2O/c1-25(24(30)16-4-6-19(26)7-5-16)12-2-3-17-14-23-18(13-22(17)25)15-28-29(23)21-10-8-20(27)9-11-21/h4-11,13-15,24,30H,2-3,12H2,1H3/t24-,25-/m1/s1
InChIKeyUMSIURKDQACELL-JWQCQUIFSA-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 ≤ 500404.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-fluorophenyl)ethan-1-ol
CID 9802231
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10000582
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](2-fluorophenyl)methanol
CID 10046928
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-methylphenyl)ethan-1-ol
CID 10319739
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10453115
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10454007
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluoro-3-methylphenyl)methanol
CID 10454813
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-tert-butylphenyl)ethan-1-ol
CID 10456872
Glucocorticoids receptor agonist 2
CID 10475384
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluorophenyl)methanol
CID 11429662
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-phenylethan-1-ol
CID 11741840
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](naphthalen-2-yl)methanol
CID 23648201

Frequently Asked Questions

What is the IUPAC name of (R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol?
The IUPAC name of (R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol (CID 58980151) is (R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol.
What is the SMILES notation for (R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol?
The canonical SMILES for (R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol is C[C@@]1([C@H](O)c2ccc(F)cc2)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21.
What is the InChIKey of (R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol?
The InChIKey is UMSIURKDQACELL-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H22F2N2O/c1-25(24(30)16-4-6-19(26)7-5-16)12-2-3-17-14-23-18(13-22(17)25)15-28-29(23)21-10-8-20(27)9-11-21/h4-11,13-15,24,30H,2-3,12H2,1H3/t24-,25-/m1/s1.
What are the key properties of (R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol?
(R)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol has a molecular weight of 404.46 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)-(4-fluorophenyl)-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol is sourced from PubChem (CID 58980151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).