(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol

C25H26FN3O — CID 45486477

IUPAC(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccnc1
InChIInChI=1S/C25H26FN3O/c1-24-15-29-16-28-23(17-8-10-20(26)11-9-17)21(29)13-18(24)5-3-7-22(24)25(2,30)19-6-4-12-27-14-19/h4,6,8-14,16,22,30H,3,5,7,15H2,1-2H3/t22-,24-,25+/m0/s1
InChIKeyXLURXWJLPIJEJT-ZKMPZPQNSA-N
MW403.50 g/mol
LogP5.20
Rot. Bonds3

About (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol

(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol (PubChem CID 45486477) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol
PubChem CID45486477
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccnc1
InChIInChI=1S/C25H26FN3O/c1-24-15-29-16-28-23(17-8-10-20(26)11-9-17)21(29)13-18(24)5-3-7-22(24)25(2,30)19-6-4-12-27-14-19/h4,6,8-14,16,22,30H,3,5,7,15H2,1-2H3/t22-,24-,25+/m0/s1
InChIKeyXLURXWJLPIJEJT-ZKMPZPQNSA-N
XLogP5.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol?
The IUPAC name of (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol (CID 45486477) is (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol.
What is the SMILES notation for (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol?
The canonical SMILES for (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccnc1.
What is the InChIKey of (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol?
The InChIKey is XLURXWJLPIJEJT-ZKMPZPQNSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-24-15-29-16-28-23(17-8-10-20(26)11-9-17)21(29)13-18(24)5-3-7-22(24)25(2,30)19-6-4-12-27-14-19/h4,6,8-14,16,22,30H,3,5,7,15H2,1-2H3/t22-,24-,25+/m0/s1.
What are the key properties of (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol?
(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol has a molecular weight of 403.50 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-pyridin-3-ylethanol is sourced from PubChem (CID 45486477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).