6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol

C24H25FN4O — CID 167370102

IUPAC6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@](C)(N1)[C@@H](F)/C(=C/c1ccc(-c3cc4ccncc4cc3O)nn1)C2
InChIInChI=1S/C24H25FN4O/c1-23-7-3-8-24(2,29-23)22(25)16(13-23)10-18-4-5-20(28-27-18)19-11-15-6-9-26-14-17(15)12-21(19)30/h4-6,9-12,14,22,29-30H,3,7-8,13H2,1-2H3/b16-10+/t22-,23+,24-/m0/s1
InChIKeyMEFVRBAYIVNIBE-AYDIIFPHSA-N
MW404.49 g/mol
LogP4.81
Rot. Bonds2

About 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol

6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol (PubChem CID 167370102) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
PubChem CID167370102
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@](C)(N1)[C@@H](F)/C(=C/c1ccc(-c3cc4ccncc4cc3O)nn1)C2
InChIInChI=1S/C24H25FN4O/c1-23-7-3-8-24(2,29-23)22(25)16(13-23)10-18-4-5-20(28-27-18)19-11-15-6-9-26-14-17(15)12-21(19)30/h4-6,9-12,14,22,29-30H,3,7-8,13H2,1-2H3/b16-10+/t22-,23+,24-/m0/s1
InChIKeyMEFVRBAYIVNIBE-AYDIIFPHSA-N
XLogP4.81
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol (CID 167370102) is 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol is C[C@]12CCC[C@](C)(N1)[C@@H](F)/C(=C/c1ccc(-c3cc4ccncc4cc3O)nn1)C2.
What is the InChIKey of 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
The InChIKey is MEFVRBAYIVNIBE-AYDIIFPHSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-23-7-3-8-24(2,29-23)22(25)16(13-23)10-18-4-5-20(28-27-18)19-11-15-6-9-26-14-17(15)12-21(19)30/h4-6,9-12,14,22,29-30H,3,7-8,13H2,1-2H3/b16-10+/t22-,23+,24-/m0/s1.
What are the key properties of 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol has a molecular weight of 404.49 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 167370102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).