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

C25H27FN2OS — CID 45486450

IUPAC(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-methylthiophen-2-yl)ethanol
SMILESCc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1
InChIInChI=1S/C25H27FN2OS/c1-16-7-12-22(30-16)25(3,29)21-6-4-5-18-13-20-23(17-8-10-19(26)11-9-17)27-15-28(20)14-24(18,21)2/h7-13,15,21,29H,4-6,14H2,1-3H3/t21-,24-,25-/m0/s1
InChIKeyZDVQXHDMHSUXJJ-TUSQITKMSA-N
MW422.57 g/mol
LogP6.17
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-(5-methylthiophen-2-yl)ethanol

(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-methylthiophen-2-yl)ethanol (PubChem CID 45486450) has the molecular formula C25H27FN2OS and a molecular weight of 422.57 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-(5-methylthiophen-2-yl)ethanol.

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-(5-methylthiophen-2-yl)ethanol
PubChem CID45486450
Molecular FormulaC25H27FN2OS
Molecular Weight422.57 g/mol
Exact Mass422.18
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-(5-methylthiophen-2-yl)ethanol
SMILESCc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1
InChIInChI=1S/C25H27FN2OS/c1-16-7-12-22(30-16)25(3,29)21-6-4-5-18-13-20-23(17-8-10-19(26)11-9-17)27-15-28(20)14-24(18,21)2/h7-13,15,21,29H,4-6,14H2,1-3H3/t21-,24-,25-/m0/s1
InChIKeyZDVQXHDMHSUXJJ-TUSQITKMSA-N
XLogP6.17
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.17
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-(5-methylthiophen-2-yl)ethanol 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-(5-methylthiophen-2-yl)ethanol?
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-(5-methylthiophen-2-yl)ethanol (CID 45486450) is (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-methylthiophen-2-yl)ethanol.
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-(5-methylthiophen-2-yl)ethanol?
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-(5-methylthiophen-2-yl)ethanol is Cc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1.
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-(5-methylthiophen-2-yl)ethanol?
The InChIKey is ZDVQXHDMHSUXJJ-TUSQITKMSA-N. The full InChI is InChI=1S/C25H27FN2OS/c1-16-7-12-22(30-16)25(3,29)21-6-4-5-18-13-20-23(17-8-10-19(26)11-9-17)27-15-28(20)14-24(18,21)2/h7-13,15,21,29H,4-6,14H2,1-3H3/t21-,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-(5-methylthiophen-2-yl)ethanol?
(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-methylthiophen-2-yl)ethanol has a molecular weight of 422.57 g/mol, XLogP of 6.17, 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-(5-methylthiophen-2-yl)ethanol is sourced from PubChem (CID 45486450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).