(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole

C26H26F2N2O — CID 10477226

IUPAC(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
SMILESCO[C@@H](c1ccc(F)cc1)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C26H26F2N2O/c1-26-15-18-16-29-30(22-12-10-21(28)11-13-22)24(18)14-19(26)4-3-5-23(26)25(31-2)17-6-8-20(27)9-7-17/h6-14,16,23,25H,3-5,15H2,1-2H3/t23-,25+,26+/m1/s1
InChIKeyXLMBZLYLAQXBGO-AFESJLNVSA-N
MW420.50 g/mol
LogP6.28
Rot. Bonds4

About (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole

(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole (PubChem CID 10477226) has the molecular formula C26H26F2N2O and a molecular weight of 420.50 g/mol. Its IUPAC name is (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole.

Molecular Properties

Compound Name(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
PubChem CID10477226
Molecular FormulaC26H26F2N2O
Molecular Weight420.50 g/mol
Exact Mass420.20
IUPAC Name(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
SMILESCO[C@@H](c1ccc(F)cc1)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C26H26F2N2O/c1-26-15-18-16-29-30(22-12-10-21(28)11-13-22)24(18)14-19(26)4-3-5-23(26)25(31-2)17-6-8-20(27)9-7-17/h6-14,16,23,25H,3-5,15H2,1-2H3/t23-,25+,26+/m1/s1
InChIKeyXLMBZLYLAQXBGO-AFESJLNVSA-N
XLogP6.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2,2-dimethylpropan-1-ol
CID 11474124
(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
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]pent-4-en-1-ol
CID 9998996
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10000582
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-methoxyphenyl)ethan-1-ol
CID 10002931
(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
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]but-3-en-1-ol
CID 10428095
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
The IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole (CID 10477226) is (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole.
What is the SMILES notation for (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
The canonical SMILES for (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole is CO[C@@H](c1ccc(F)cc1)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
The InChIKey is XLMBZLYLAQXBGO-AFESJLNVSA-N. The full InChI is InChI=1S/C26H26F2N2O/c1-26-15-18-16-29-30(22-12-10-21(28)11-13-22)24(18)14-19(26)4-3-5-23(26)25(31-2)17-6-8-20(27)9-7-17/h6-14,16,23,25H,3-5,15H2,1-2H3/t23-,25+,26+/m1/s1.
What are the key properties of (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole has a molecular weight of 420.50 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole is sourced from PubChem (CID 10477226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).