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

C27H25FN2OS — CID 23648197

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C27H25FN2OS/c1-27-15-18-16-29-30(21-11-9-20(28)10-12-21)23(18)14-19(27)6-4-7-22(27)26(31)25-13-17-5-2-3-8-24(17)32-25/h2-3,5,8-14,16,22,26,31H,4,6-7,15H2,1H3/t22-,26-,27+/m1/s1
InChIKeyJDLFGDLBJAKKML-XCRWMPKNSA-N
MW444.58 g/mol
LogP6.71
Rot. Bonds3

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

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol (PubChem CID 23648197) has the molecular formula C27H25FN2OS and a molecular weight of 444.58 g/mol. Its IUPAC name is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol
PubChem CID23648197
Molecular FormulaC27H25FN2OS
Molecular Weight444.58 g/mol
Exact Mass444.17
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C27H25FN2OS/c1-27-15-18-16-29-30(21-11-9-20(28)10-12-21)23(18)14-19(27)6-4-7-22(27)26(31)25-13-17-5-2-3-8-24(17)32-25/h2-3,5,8-14,16,22,26,31H,4,6-7,15H2,1H3/t22-,26-,27+/m1/s1
InChIKeyJDLFGDLBJAKKML-XCRWMPKNSA-N
XLogP6.71
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol?
The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol (CID 23648197) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol?
The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1.
What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol?
The InChIKey is JDLFGDLBJAKKML-XCRWMPKNSA-N. The full InChI is InChI=1S/C27H25FN2OS/c1-27-15-18-16-29-30(21-11-9-20(28)10-12-21)23(18)14-19(27)6-4-7-22(27)26(31)25-13-17-5-2-3-8-24(17)32-25/h2-3,5,8-14,16,22,26,31H,4,6-7,15H2,1H3/t22-,26-,27+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol?
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol has a molecular weight of 444.58 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 23648197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).