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

C20H23FN2O — CID 11771756

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

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol (PubChem CID 11771756) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
• PubChem CID: 11771756
• Molecular Formula: C20H23FN2O
• Molecular Weight: 326.42 g/mol
• Exact Mass: 326.18
• IUPAC Name: (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
• SMILES: C[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
• InChI: InChI=1S/C20H23FN2O/c1-13(24)18-5-3-4-15-10-19-14(11-20(15,18)2)12-22-23(19)17-8-6-16(21)7-9-17/h6-10,12-13,18,24H,3-5,11H2,1-2H3/t13-,18+,20-/m0/s1
• InChIKey: GZUNIDQZQNDLTI-VIZZQPHQSA-N
• XLogP: 4.14
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.42
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?

The IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol (CID 11771756) is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol.

What is the SMILES notation for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?

The canonical SMILES for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol is C[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.

What is the InChIKey of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?

The InChIKey is GZUNIDQZQNDLTI-VIZZQPHQSA-N. The full InChI is InChI=1S/C20H23FN2O/c1-13(24)18-5-3-4-15-10-19-14(11-20(15,18)2)12-22-23(19)17-8-6-16(21)7-9-17/h6-10,12-13,18,24H,3-5,11H2,1-2H3/t13-,18+,20-/m0/s1.

What are the key properties of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol has a molecular weight of 326.42 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol is sourced from PubChem (CID 11771756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).