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

C25H24F2N2O — CID 45486436

IUPAC(S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C25H24F2N2O/c1-25-14-29-15-28-23(16-5-9-19(26)10-6-16)22(29)13-18(25)3-2-4-21(25)24(30)17-7-11-20(27)12-8-17/h5-13,15,21,24,30H,2-4,14H2,1H3/t21-,24-,25+/m1/s1
InChIKeyYXQPDNYJXVGIES-SDUSCBPUSA-N
MW406.48 g/mol
LogP5.77
Rot. Bonds3

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

(S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol (PubChem CID 45486436) has the molecular formula C25H24F2N2O and a molecular weight of 406.48 g/mol. Its IUPAC name is (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name(S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol
PubChem CID45486436
Molecular FormulaC25H24F2N2O
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C25H24F2N2O/c1-25-14-29-15-28-23(16-5-9-19(26)10-6-16)22(29)13-18(25)3-2-4-21(25)24(30)17-7-11-20(27)12-8-17/h5-13,15,21,24,30H,2-4,14H2,1H3/t21-,24-,25+/m1/s1
InChIKeyYXQPDNYJXVGIES-SDUSCBPUSA-N
XLogP5.77
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol 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 (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol?
The IUPAC name of (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol (CID 45486436) is (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol.
What is the SMILES notation for (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol?
The canonical SMILES for (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1.
What is the InChIKey of (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol?
The InChIKey is YXQPDNYJXVGIES-SDUSCBPUSA-N. The full InChI is InChI=1S/C25H24F2N2O/c1-25-14-29-15-28-23(16-5-9-19(26)10-6-16)22(29)13-18(25)3-2-4-21(25)24(30)17-7-11-20(27)12-8-17/h5-13,15,21,24,30H,2-4,14H2,1H3/t21-,24-,25+/m1/s1.
What are the key properties of (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol?
(S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol has a molecular weight of 406.48 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 45486436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).