(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol

C28H27FN2OS — CID 10434298

IUPAC(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C[C@@H](O)c1csc2ccccc12
InChIInChI=1S/C28H27FN2OS/c1-28-15-18-16-30-31(22-11-9-21(29)10-12-22)25(18)13-19(28)5-4-6-20(28)14-26(32)24-17-33-27-8-3-2-7-23(24)27/h2-3,7-13,16-17,20,26,32H,4-6,14-15H2,1H3/t20-,26-,28+/m1/s1
InChIKeyGAWFJKVWINCWSM-LVPRMVSMSA-N
MW458.60 g/mol
LogP7.10
Rot. Bonds4

About (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol

(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol (PubChem CID 10434298) has the molecular formula C28H27FN2OS and a molecular weight of 458.60 g/mol. Its IUPAC name is (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol
PubChem CID10434298
Molecular FormulaC28H27FN2OS
Molecular Weight458.60 g/mol
Exact Mass458.18
IUPAC Name(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C[C@@H](O)c1csc2ccccc12
InChIInChI=1S/C28H27FN2OS/c1-28-15-18-16-30-31(22-11-9-21(29)10-12-22)25(18)13-19(28)5-4-6-20(28)14-26(32)24-17-33-27-8-3-2-7-23(24)27/h2-3,7-13,16-17,20,26,32H,4-6,14-15H2,1H3/t20-,26-,28+/m1/s1
InChIKeyGAWFJKVWINCWSM-LVPRMVSMSA-N
XLogP7.10
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol with MolForge

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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]-1-(thiophen-3-yl)ethan-1-ol
CID 10386752
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10475742
(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
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10048339
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10317646
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10407417
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10410448
(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
Glucocorticoids receptor agonist 2
CID 10475384
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10478638
(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
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-2-yl)methanol
CID 23648197

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol?
The IUPAC name of (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol (CID 10434298) is (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol.
What is the SMILES notation for (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol?
The canonical SMILES for (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C[C@@H](O)c1csc2ccccc12.
What is the InChIKey of (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol?
The InChIKey is GAWFJKVWINCWSM-LVPRMVSMSA-N. The full InChI is InChI=1S/C28H27FN2OS/c1-28-15-18-16-30-31(22-11-9-21(29)10-12-22)25(18)13-19(28)5-4-6-20(28)14-26(32)24-17-33-27-8-3-2-7-23(24)27/h2-3,7-13,16-17,20,26,32H,4-6,14-15H2,1H3/t20-,26-,28+/m1/s1.
What are the key properties of (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol?
(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol has a molecular weight of 458.60 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol is sourced from PubChem (CID 10434298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).