6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol

C22H21FN4O — CID 167369697

IUPAC6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
SMILESC[C@@]12CCC(N1)[C@@H](F)/C(=C\c1ccc(-c3cc4ccncc4cc3O)nn1)C2
InChIInChI=1S/C22H21FN4O/c1-22-6-4-19(25-22)21(23)14(11-22)8-16-2-3-18(27-26-16)17-9-13-5-7-24-12-15(13)10-20(17)28/h2-3,5,7-10,12,19,21,25,28H,4,6,11H2,1H3/b14-8-/t19?,21-,22-/m0/s1
InChIKeyCBRATBCHYAFZIQ-GNLAKDTHSA-N
MW376.44 g/mol
LogP4.03
Rot. Bonds2

About 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol

6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol (PubChem CID 167369697) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
PubChem CID167369697
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
SMILESC[C@@]12CCC(N1)[C@@H](F)/C(=C\c1ccc(-c3cc4ccncc4cc3O)nn1)C2
InChIInChI=1S/C22H21FN4O/c1-22-6-4-19(25-22)21(23)14(11-22)8-16-2-3-18(27-26-16)17-9-13-5-7-24-12-15(13)10-20(17)28/h2-3,5,7-10,12,19,21,25,28H,4,6,11H2,1H3/b14-8-/t19?,21-,22-/m0/s1
InChIKeyCBRATBCHYAFZIQ-GNLAKDTHSA-N
XLogP4.03
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol (CID 167369697) is 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol is C[C@@]12CCC(N1)[C@@H](F)/C(=C\c1ccc(-c3cc4ccncc4cc3O)nn1)C2.
What is the InChIKey of 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
The InChIKey is CBRATBCHYAFZIQ-GNLAKDTHSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-22-6-4-19(25-22)21(23)14(11-22)8-16-2-3-18(27-26-16)17-9-13-5-7-24-12-15(13)10-20(17)28/h2-3,5,7-10,12,19,21,25,28H,4,6,11H2,1H3/b14-8-/t19?,21-,22-/m0/s1.
What are the key properties of 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol?
6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol has a molecular weight of 376.44 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 167369697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).