6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol

C22H20F2N4O2 — CID 167369672

IUPAC6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
SMILESCO[C@@H]1/C(=C\c2ccc(-c3cc4ccncc4cc3O)nn2)C[C@H]2N[C@@H]1CC2(F)F
InChIInChI=1S/C22H20F2N4O2/c1-30-21-13(9-20-22(23,24)10-18(21)26-20)6-15-2-3-17(28-27-15)16-7-12-4-5-25-11-14(12)8-19(16)29/h2-8,11,18,20-21,26,29H,9-10H2,1H3/b13-6-/t18-,20-,21-/m1/s1
InChIKeyRRNPYWCJLOGOCA-MJABPDRVSA-N
MW410.42 g/mol
LogP3.57
Rot. Bonds3

About 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol

6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol (PubChem CID 167369672) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
PubChem CID167369672
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
SMILESCO[C@@H]1/C(=C\c2ccc(-c3cc4ccncc4cc3O)nn2)C[C@H]2N[C@@H]1CC2(F)F
InChIInChI=1S/C22H20F2N4O2/c1-30-21-13(9-20-22(23,24)10-18(21)26-20)6-15-2-3-17(28-27-15)16-7-12-4-5-25-11-14(12)8-19(16)29/h2-8,11,18,20-21,26,29H,9-10H2,1H3/b13-6-/t18-,20-,21-/m1/s1
InChIKeyRRNPYWCJLOGOCA-MJABPDRVSA-N
XLogP3.57
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-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-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol (CID 167369672) is 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol is CO[C@@H]1/C(=C\c2ccc(-c3cc4ccncc4cc3O)nn2)C[C@H]2N[C@@H]1CC2(F)F.
What is the InChIKey of 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
The InChIKey is RRNPYWCJLOGOCA-MJABPDRVSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-30-21-13(9-20-22(23,24)10-18(21)26-20)6-15-2-3-17(28-27-15)16-7-12-4-5-25-11-14(12)8-19(16)29/h2-8,11,18,20-21,26,29H,9-10H2,1H3/b13-6-/t18-,20-,21-/m1/s1.
What are the key properties of 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol has a molecular weight of 410.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 167369672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).