1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol

C22H25FN2O — CID 45486442

IUPAC1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol
SMILESC=CCC(O)C1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3CC21C
InChIInChI=1S/C22H25FN2O/c1-3-5-20(26)18-7-4-6-16-12-19-21(15-8-10-17(23)11-9-15)24-14-25(19)13-22(16,18)2/h3,8-12,14,18,20,26H,1,4-7,13H2,2H3
InChIKeyHJWUJOGTYFVHKR-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.83
Rot. Bonds4

About 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol

1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol (PubChem CID 45486442) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol
PubChem CID45486442
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol
SMILESC=CCC(O)C1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3CC21C
InChIInChI=1S/C22H25FN2O/c1-3-5-20(26)18-7-4-6-16-12-19-21(15-8-10-17(23)11-9-15)24-14-25(19)13-22(16,18)2/h3,8-12,14,18,20,26H,1,4-7,13H2,2H3
InChIKeyHJWUJOGTYFVHKR-UHFFFAOYSA-N
XLogP4.83
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol?
The IUPAC name of 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol (CID 45486442) is 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol?
The canonical SMILES for 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol is C=CCC(O)C1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3CC21C.
What is the InChIKey of 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol?
The InChIKey is HJWUJOGTYFVHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-3-5-20(26)18-7-4-6-16-12-19-21(15-8-10-17(23)11-9-15)24-14-25(19)13-22(16,18)2/h3,8-12,14,18,20,26H,1,4-7,13H2,2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol?
1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol has a molecular weight of 352.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]but-3-en-1-ol is sourced from PubChem (CID 45486442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).