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

C23H24FN5OS — CID 143801417

IUPAC3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CCC(=O)Nc1nncs1
InChIInChI=1S/C23H24FN5OS/c1-23-12-29-13-25-21(15-5-8-18(24)9-6-15)19(29)11-17(23)4-2-3-16(23)7-10-20(30)27-22-28-26-14-31-22/h5-6,8-9,11,13-14,16H,2-4,7,10,12H2,1H3,(H,27,28,30)/t16-,23-/m1/s1
InChIKeyGSKIBZHDFDBPOM-WAIKUNEKSA-N
MW437.54 g/mol
LogP5.16
Rot. Bonds5

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

3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 143801417) has the molecular formula C23H24FN5OS and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID143801417
Molecular FormulaC23H24FN5OS
Molecular Weight437.54 g/mol
Exact Mass437.17
IUPAC Name3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CCC(=O)Nc1nncs1
InChIInChI=1S/C23H24FN5OS/c1-23-12-29-13-25-21(15-5-8-18(24)9-6-15)19(29)11-17(23)4-2-3-16(23)7-10-20(30)27-22-28-26-14-31-22/h5-6,8-9,11,13-14,16H,2-4,7,10,12H2,1H3,(H,27,28,30)/t16-,23-/m1/s1
InChIKeyGSKIBZHDFDBPOM-WAIKUNEKSA-N
XLogP5.16
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 143801417) is 3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CCC(=O)Nc1nncs1.
What is the InChIKey of 3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is GSKIBZHDFDBPOM-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H24FN5OS/c1-23-12-29-13-25-21(15-5-8-18(24)9-6-15)19(29)11-17(23)4-2-3-16(23)7-10-20(30)27-22-28-26-14-31-22/h5-6,8-9,11,13-14,16H,2-4,7,10,12H2,1H3,(H,27,28,30)/t16-,23-/m1/s1.
What are the key properties of 3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 437.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 143801417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).