2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide

C23H23FN4OS — CID 58481736

IUPAC2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CC(=O)Nc1nccs1
InChIInChI=1S/C23H23FN4OS/c1-23-13-28-14-26-21(15-5-7-18(24)8-6-15)19(28)11-16(23)3-2-4-17(23)12-20(29)27-22-25-9-10-30-22/h5-11,14,17H,2-4,12-13H2,1H3,(H,25,27,29)/t17-,23+/m1/s1
InChIKeyBMBMZXZSUWHZDA-HXOBKFHXSA-N
MW422.53 g/mol
LogP5.38
Rot. Bonds4

About 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 58481736) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID58481736
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CC(=O)Nc1nccs1
InChIInChI=1S/C23H23FN4OS/c1-23-13-28-14-26-21(15-5-7-18(24)8-6-15)19(28)11-16(23)3-2-4-17(23)12-20(29)27-22-25-9-10-30-22/h5-11,14,17H,2-4,12-13H2,1H3,(H,25,27,29)/t17-,23+/m1/s1
InChIKeyBMBMZXZSUWHZDA-HXOBKFHXSA-N
XLogP5.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 58481736) is 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CC(=O)Nc1nccs1.
What is the InChIKey of 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is BMBMZXZSUWHZDA-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-23-13-28-14-26-21(15-5-7-18(24)8-6-15)19(28)11-16(23)3-2-4-17(23)12-20(29)27-22-25-9-10-30-22/h5-11,14,17H,2-4,12-13H2,1H3,(H,25,27,29)/t17-,23+/m1/s1.
What are the key properties of 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 422.53 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 58481736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).