3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C21H19FN4O — CID 134563887

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@@H](c1ccccc1)C[C@H]2F)N1CCc2ccccc2C1
InChIInChI=1S/C21H19FN4O/c22-17-12-18(15-7-2-1-3-8-15)26-20(17)23-19(24-26)21(27)25-11-10-14-6-4-5-9-16(14)13-25/h1-9,17-18H,10-13H2/t17-,18-/m1/s1
InChIKeyMAXYQTQOTQOFCS-QZTJIDSGSA-N
MW362.41 g/mol
LogP3.48
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 134563887) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID134563887
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@@H](c1ccccc1)C[C@H]2F)N1CCc2ccccc2C1
InChIInChI=1S/C21H19FN4O/c22-17-12-18(15-7-2-1-3-8-15)26-20(17)23-19(24-26)21(27)25-11-10-14-6-4-5-9-16(14)13-25/h1-9,17-18H,10-13H2/t17-,18-/m1/s1
InChIKeyMAXYQTQOTQOFCS-QZTJIDSGSA-N
XLogP3.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 134563887) is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@@H](c1ccccc1)C[C@H]2F)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is MAXYQTQOTQOFCS-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-17-12-18(15-7-2-1-3-8-15)26-20(17)23-19(24-26)21(27)25-11-10-14-6-4-5-9-16(14)13-25/h1-9,17-18H,10-13H2/t17-,18-/m1/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 362.41 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 134563887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).