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

C24H25FN2OS — CID 11742199

IUPAC(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C[C@@H](O)c1ccsc1
InChIInChI=1S/C24H25FN2OS/c1-24-13-17-14-26-27(21-7-5-20(25)6-8-21)22(17)11-18(24)3-2-4-19(24)12-23(28)16-9-10-29-15-16/h5-11,14-15,19,23,28H,2-4,12-13H2,1H3/t19-,23-,24+/m1/s1
InChIKeyVCCOAUGTNGQONY-FOVJLYNBSA-N
MW408.54 g/mol
LogP5.94
Rot. Bonds4

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

(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol (PubChem CID 11742199) has the molecular formula C24H25FN2OS and a molecular weight of 408.54 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-thiophen-3-ylethanol.

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-thiophen-3-ylethanol
PubChem CID11742199
Molecular FormulaC24H25FN2OS
Molecular Weight408.54 g/mol
Exact Mass408.17
IUPAC Name(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C[C@@H](O)c1ccsc1
InChIInChI=1S/C24H25FN2OS/c1-24-13-17-14-26-27(21-7-5-20(25)6-8-21)22(17)11-18(24)3-2-4-19(24)12-23(28)16-9-10-29-15-16/h5-11,14-15,19,23,28H,2-4,12-13H2,1H3/t19-,23-,24+/m1/s1
InChIKeyVCCOAUGTNGQONY-FOVJLYNBSA-N
XLogP5.94
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.94
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-thiophen-3-ylethanol with MolForge

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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-thiophen-3-ylethanol?
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-thiophen-3-ylethanol (CID 11742199) is (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol.
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-thiophen-3-ylethanol?
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-thiophen-3-ylethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C[C@@H](O)c1ccsc1.
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-thiophen-3-ylethanol?
The InChIKey is VCCOAUGTNGQONY-FOVJLYNBSA-N. The full InChI is InChI=1S/C24H25FN2OS/c1-24-13-17-14-26-27(21-7-5-20(25)6-8-21)22(17)11-18(24)3-2-4-19(24)12-23(28)16-9-10-29-15-16/h5-11,14-15,19,23,28H,2-4,12-13H2,1H3/t19-,23-,24+/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-thiophen-3-ylethanol?
(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol has a molecular weight of 408.54 g/mol, XLogP of 5.94, 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-thiophen-3-ylethanol is sourced from PubChem (CID 11742199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).