6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one

C22H24FN5O3 — CID 162372876

IUPAC6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESCn1cnc2cc(O)c(-c3ccc(O[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)cc2c1=O
InChIInChI=1S/C22H24FN5O3/c1-21-6-7-22(2,27-21)19(23)17(10-21)31-18-5-4-14(25-26-18)12-8-13-15(9-16(12)29)24-11-28(3)20(13)30/h4-5,8-9,11,17,19,27,29H,6-7,10H2,1-3H3/t17-,19-,21-,22+/m0/s1
InChIKeyVTPYTEPLMGIUOA-XODARUQUSA-N
MW425.46 g/mol
LogP2.49
Rot. Bonds3

About 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one

6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (PubChem CID 162372876) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
PubChem CID162372876
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESCn1cnc2cc(O)c(-c3ccc(O[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)cc2c1=O
InChIInChI=1S/C22H24FN5O3/c1-21-6-7-22(2,27-21)19(23)17(10-21)31-18-5-4-14(25-26-18)12-8-13-15(9-16(12)29)24-11-28(3)20(13)30/h4-5,8-9,11,17,19,27,29H,6-7,10H2,1-3H3/t17-,19-,21-,22+/m0/s1
InChIKeyVTPYTEPLMGIUOA-XODARUQUSA-N
XLogP2.49
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (CID 162372876) is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.
What is the SMILES notation for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The canonical SMILES for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is Cn1cnc2cc(O)c(-c3ccc(O[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)cc2c1=O.
What is the InChIKey of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The InChIKey is VTPYTEPLMGIUOA-XODARUQUSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-21-6-7-22(2,27-21)19(23)17(10-21)31-18-5-4-14(25-26-18)12-8-13-15(9-16(12)29)24-11-28(3)20(13)30/h4-5,8-9,11,17,19,27,29H,6-7,10H2,1-3H3/t17-,19-,21-,22+/m0/s1.
What are the key properties of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one has a molecular weight of 425.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is sourced from PubChem (CID 162372876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).