6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide

C23H24FN5O3 — CID 162372716

IUPAC6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)cc2n1
InChIInChI=1S/C23H24FN5O3/c1-25-23(31)17-6-5-12-9-14(19(30)11-18(12)27-17)15-7-8-21(29-28-15)32-20-10-13-3-2-4-16(26-13)22(20)24/h5-9,11,13,16,20,22,26,30H,2-4,10H2,1H3,(H,25,31)/t13-,16+,20-,22+/m1/s1
InChIKeyCITCHJIBYAFHQT-CZGYAURHSA-N
MW437.48 g/mol
LogP2.76
Rot. Bonds4

About 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide

6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide (PubChem CID 162372716) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide.

Molecular Properties

Compound Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
PubChem CID162372716
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)cc2n1
InChIInChI=1S/C23H24FN5O3/c1-25-23(31)17-6-5-12-9-14(19(30)11-18(12)27-17)15-7-8-21(29-28-15)32-20-10-13-3-2-4-16(26-13)22(20)24/h5-9,11,13,16,20,22,26,30H,2-4,10H2,1H3,(H,25,31)/t13-,16+,20-,22+/m1/s1
InChIKeyCITCHJIBYAFHQT-CZGYAURHSA-N
XLogP2.76
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-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-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The IUPAC name of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide (CID 162372716) is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide.
What is the SMILES notation for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The canonical SMILES for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide is CNC(=O)c1ccc2cc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)cc2n1.
What is the InChIKey of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The InChIKey is CITCHJIBYAFHQT-CZGYAURHSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-25-23(31)17-6-5-12-9-14(19(30)11-18(12)27-17)15-7-8-21(29-28-15)32-20-10-13-3-2-4-16(26-13)22(20)24/h5-9,11,13,16,20,22,26,30H,2-4,10H2,1H3,(H,25,31)/t13-,16+,20-,22+/m1/s1.
What are the key properties of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide is sourced from PubChem (CID 162372716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).