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

C21H23FN6O2 — CID 166586457

IUPAC6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESCN(c1ccc(-c2cc3c(=O)n(C)cnc3cc2O)nn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C21H23FN6O2/c1-27-10-23-16-9-18(29)12(8-13(16)21(27)30)14-5-6-19(26-25-14)28(2)17-7-11-3-4-15(24-11)20(17)22/h5-6,8-11,15,17,20,24,29H,3-4,7H2,1-2H3/t11?,15?,17-,20+/m0/s1
InChIKeyODEQSJSORGEZDK-SQLFDUAYSA-N
MW410.45 g/mol
LogP1.76
Rot. Bonds3

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

6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (PubChem CID 166586457) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
PubChem CID166586457
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESCN(c1ccc(-c2cc3c(=O)n(C)cnc3cc2O)nn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C21H23FN6O2/c1-27-10-23-16-9-18(29)12(8-13(16)21(27)30)14-5-6-19(26-25-14)28(2)17-7-11-3-4-15(24-11)20(17)22/h5-6,8-11,15,17,20,24,29H,3-4,7H2,1-2H3/t11?,15?,17-,20+/m0/s1
InChIKeyODEQSJSORGEZDK-SQLFDUAYSA-N
XLogP1.76
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The IUPAC name of 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (CID 166586457) is 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.
What is the SMILES notation for 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The canonical SMILES for 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is CN(c1ccc(-c2cc3c(=O)n(C)cnc3cc2O)nn1)[C@H]1CC2CCC(N2)[C@H]1F.
What is the InChIKey of 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The InChIKey is ODEQSJSORGEZDK-SQLFDUAYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-27-10-23-16-9-18(29)12(8-13(16)21(27)30)14-5-6-19(26-25-14)28(2)17-7-11-3-4-15(24-11)20(17)22/h5-6,8-11,15,17,20,24,29H,3-4,7H2,1-2H3/t11?,15?,17-,20+/m0/s1.
What are the key properties of 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one has a molecular weight of 410.45 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is sourced from PubChem (CID 166586457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).