6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide

C22H22FN5O3 — CID 162372818

IUPAC6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(O[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)nn3)c(O)cc2n1
InChIInChI=1S/C22H22FN5O3/c1-24-22(30)16-4-2-11-8-13(18(29)10-17(11)26-16)14-6-7-20(28-27-14)31-19-9-12-3-5-15(25-12)21(19)23/h2,4,6-8,10,12,15,19,21,25,29H,3,5,9H2,1H3,(H,24,30)/t12-,15+,19-,21+/m0/s1
InChIKeyDMRCWGLMXYHFHL-DSINVHJBSA-N
MW423.45 g/mol
LogP2.37
Rot. Bonds4

About 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide

6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide (PubChem CID 162372818) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide.

Molecular Properties

Compound Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
PubChem CID162372818
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(O[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)nn3)c(O)cc2n1
InChIInChI=1S/C22H22FN5O3/c1-24-22(30)16-4-2-11-8-13(18(29)10-17(11)26-16)14-6-7-20(28-27-14)31-19-9-12-3-5-15(25-12)21(19)23/h2,4,6-8,10,12,15,19,21,25,29H,3,5,9H2,1H3,(H,24,30)/t12-,15+,19-,21+/m0/s1
InChIKeyDMRCWGLMXYHFHL-DSINVHJBSA-N
XLogP2.37
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide (CID 162372818) is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide.
What is the SMILES notation for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The canonical SMILES for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide is CNC(=O)c1ccc2cc(-c3ccc(O[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)nn3)c(O)cc2n1.
What is the InChIKey of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The InChIKey is DMRCWGLMXYHFHL-DSINVHJBSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-24-22(30)16-4-2-11-8-13(18(29)10-17(11)26-16)14-6-7-20(28-27-14)31-19-9-12-3-5-15(25-12)21(19)23/h2,4,6-8,10,12,15,19,21,25,29H,3,5,9H2,1H3,(H,24,30)/t12-,15+,19-,21+/m0/s1.
What are the key properties of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide is sourced from PubChem (CID 162372818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).