(2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol

C21H22F4N2O — CID 45486404

IUPAC(2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C(F)(F)F
InChIInChI=1S/C21H22F4N2O/c1-19-11-27-12-26-18(13-6-8-15(22)9-7-13)16(27)10-14(19)4-3-5-17(19)20(2,28)21(23,24)25/h6-10,12,17,28H,3-5,11H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyRHMNNJWCWCACTK-IHPCNDPISA-N
MW394.41 g/mol
LogP5.21
Rot. Bonds2

About (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 45486404) has the molecular formula C21H22F4N2O and a molecular weight of 394.41 g/mol. Its IUPAC name is (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID45486404
Molecular FormulaC21H22F4N2O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name(2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C(F)(F)F
InChIInChI=1S/C21H22F4N2O/c1-19-11-27-12-26-18(13-6-8-15(22)9-7-13)16(27)10-14(19)4-3-5-17(19)20(2,28)21(23,24)25/h6-10,12,17,28H,3-5,11H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyRHMNNJWCWCACTK-IHPCNDPISA-N
XLogP5.21
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol (CID 45486404) is (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RHMNNJWCWCACTK-IHPCNDPISA-N. The full InChI is InChI=1S/C21H22F4N2O/c1-19-11-27-12-26-18(13-6-8-15(22)9-7-13)16(27)10-14(19)4-3-5-17(19)20(2,28)21(23,24)25/h6-10,12,17,28H,3-5,11H2,1-2H3/t17-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 394.41 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 45486404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).