6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol

C24H25FN4O — CID 167369896

IUPAC6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol
SMILESC=C(c1ccc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCCC(N2)[C@H]1F
InChIInChI=1S/C24H25FN4O/c1-14(18-12-24(2)8-3-4-21(27-24)23(18)25)19-5-6-20(29-28-19)17-10-15-7-9-26-13-16(15)11-22(17)30/h5-7,9-11,13,18,21,23,27,30H,1,3-4,8,12H2,2H3/t18-,21?,23-,24+/m0/s1
InChIKeyAGNHIVONIQNBNQ-IGDMTRFASA-N
MW404.49 g/mol
LogP4.67
Rot. Bonds3

About 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol

6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol (PubChem CID 167369896) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol
PubChem CID167369896
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol
SMILESC=C(c1ccc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCCC(N2)[C@H]1F
InChIInChI=1S/C24H25FN4O/c1-14(18-12-24(2)8-3-4-21(27-24)23(18)25)19-5-6-20(29-28-19)17-10-15-7-9-26-13-16(15)11-22(17)30/h5-7,9-11,13,18,21,23,27,30H,1,3-4,8,12H2,2H3/t18-,21?,23-,24+/m0/s1
InChIKeyAGNHIVONIQNBNQ-IGDMTRFASA-N
XLogP4.67
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol (CID 167369896) is 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol is C=C(c1ccc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCCC(N2)[C@H]1F.
What is the InChIKey of 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol?
The InChIKey is AGNHIVONIQNBNQ-IGDMTRFASA-N. The full InChI is InChI=1S/C24H25FN4O/c1-14(18-12-24(2)8-3-4-21(27-24)23(18)25)19-5-6-20(29-28-19)17-10-15-7-9-26-13-16(15)11-22(17)30/h5-7,9-11,13,18,21,23,27,30H,1,3-4,8,12H2,2H3/t18-,21?,23-,24+/m0/s1.
What are the key properties of 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol?
6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol has a molecular weight of 404.49 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 167369896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).