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

C22H25FN6O2 — CID 166586501

IUPAC6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-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]1C[C@H]2CC[C@@H]([C@@H]1F)N2C
InChIInChI=1S/C22H25FN6O2/c1-27-11-24-16-10-19(30)13(9-14(16)22(27)31)15-5-7-20(26-25-15)29(3)18-8-12-4-6-17(21(18)23)28(12)2/h5,7,9-12,17-18,21,30H,4,6,8H2,1-3H3/t12-,17+,18-,21+/m1/s1
InChIKeyXZFGLDRYEPGBBI-KKTCNXALSA-N
MW424.48 g/mol
LogP2.11
Rot. Bonds3

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

6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (PubChem CID 166586501) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
PubChem CID166586501
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-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]1C[C@H]2CC[C@@H]([C@@H]1F)N2C
InChIInChI=1S/C22H25FN6O2/c1-27-11-24-16-10-19(30)13(9-14(16)22(27)31)15-5-7-20(26-25-15)29(3)18-8-12-4-6-17(21(18)23)28(12)2/h5,7,9-12,17-18,21,30H,4,6,8H2,1-3H3/t12-,17+,18-,21+/m1/s1
InChIKeyXZFGLDRYEPGBBI-KKTCNXALSA-N
XLogP2.11
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]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-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The IUPAC name of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (CID 166586501) is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-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-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The canonical SMILES for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-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]1C[C@H]2CC[C@@H]([C@@H]1F)N2C.
What is the InChIKey of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The InChIKey is XZFGLDRYEPGBBI-KKTCNXALSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-27-11-24-16-10-19(30)13(9-14(16)22(27)31)15-5-7-20(26-25-15)29(3)18-8-12-4-6-17(21(18)23)28(12)2/h5,7,9-12,17-18,21,30H,4,6,8H2,1-3H3/t12-,17+,18-,21+/m1/s1.
What are the key properties of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one has a molecular weight of 424.48 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is sourced from PubChem (CID 166586501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).