(R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol

C26H23FN2OS — CID 11189622

IUPAC(R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol
SMILESO[C@@H](c1csc2ccccc12)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21
InChIInChI=1S/C26H23FN2OS/c27-18-8-10-19(11-9-18)29-24-13-16-4-3-6-21(22(16)12-17(24)14-28-29)26(30)23-15-31-25-7-2-1-5-20(23)25/h1-2,5,7-11,13-15,21-22,26,30H,3-4,6,12H2/t21-,22?,26+/m0/s1
InChIKeyDRXAIUKVRBMPHY-GNBZNTSPSA-N
MW430.55 g/mol
LogP6.32
Rot. Bonds3

About (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol

(R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol (PubChem CID 11189622) has the molecular formula C26H23FN2OS and a molecular weight of 430.55 g/mol. Its IUPAC name is (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol.

Molecular Properties

Compound Name(R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol
PubChem CID11189622
Molecular FormulaC26H23FN2OS
Molecular Weight430.55 g/mol
Exact Mass430.15
IUPAC Name(R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol
SMILESO[C@@H](c1csc2ccccc12)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21
InChIInChI=1S/C26H23FN2OS/c27-18-8-10-19(11-9-18)29-24-13-16-4-3-6-21(22(16)12-17(24)14-28-29)26(30)23-15-31-25-7-2-1-5-20(23)25/h1-2,5,7-11,13-15,21-22,26,30H,3-4,6,12H2/t21-,22?,26+/m0/s1
InChIKeyDRXAIUKVRBMPHY-GNBZNTSPSA-N
XLogP6.32
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(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](1-benzothiophen-3-yl)methanol
CID 10478638
(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
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-2-yl)methanol
CID 23648198
Cyclopenta[f]indazole, 15
CID 23648199
(S)-[(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 23648200
(R)-(5-Chloro-thiophen-2-yl)-[(4aR,5S)-1-(4-fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-methanol
CID 9980041

Frequently Asked Questions

What is the IUPAC name of (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol?
The IUPAC name of (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol (CID 11189622) is (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol.
What is the SMILES notation for (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol?
The canonical SMILES for (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol is O[C@@H](c1csc2ccccc12)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21.
What is the InChIKey of (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol?
The InChIKey is DRXAIUKVRBMPHY-GNBZNTSPSA-N. The full InChI is InChI=1S/C26H23FN2OS/c27-18-8-10-19(11-9-18)29-24-13-16-4-3-6-21(22(16)12-17(24)14-28-29)26(30)23-15-31-25-7-2-1-5-20(23)25/h1-2,5,7-11,13-15,21-22,26,30H,3-4,6,12H2/t21-,22?,26+/m0/s1.
What are the key properties of (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol?
(R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol has a molecular weight of 430.55 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol is sourced from PubChem (CID 11189622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).