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

C23H27FN6O2 — CID 166586394

IUPAC7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one
SMILESCc1nc2cc(-c3ccc(N(C)[C@@H]4C[C@H]5CC[C@@H]([C@@H]4F)N5C)nn3)c(O)cc2c(=O)n1C
InChIInChI=1S/C23H27FN6O2/c1-12-25-17-10-14(20(31)11-15(17)23(32)28(12)2)16-6-8-21(27-26-16)30(4)19-9-13-5-7-18(22(19)24)29(13)3/h6,8,10-11,13,18-19,22,31H,5,7,9H2,1-4H3/t13-,18+,19-,22+/m1/s1
InChIKeyKTSQPTKEABIQJP-SQOVXBCMSA-N
MW438.51 g/mol
LogP2.41
Rot. Bonds3

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

7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one (PubChem CID 166586394) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one.

Molecular Properties

Compound Name7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one
PubChem CID166586394
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one
SMILESCc1nc2cc(-c3ccc(N(C)[C@@H]4C[C@H]5CC[C@@H]([C@@H]4F)N5C)nn3)c(O)cc2c(=O)n1C
InChIInChI=1S/C23H27FN6O2/c1-12-25-17-10-14(20(31)11-15(17)23(32)28(12)2)16-6-8-21(27-26-16)30(4)19-9-13-5-7-18(22(19)24)29(13)3/h6,8,10-11,13,18-19,22,31H,5,7,9H2,1-4H3/t13-,18+,19-,22+/m1/s1
InChIKeyKTSQPTKEABIQJP-SQOVXBCMSA-N
XLogP2.41
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one?
The IUPAC name of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one (CID 166586394) is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one.
What is the SMILES notation for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one?
The canonical SMILES for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one is Cc1nc2cc(-c3ccc(N(C)[C@@H]4C[C@H]5CC[C@@H]([C@@H]4F)N5C)nn3)c(O)cc2c(=O)n1C.
What is the InChIKey of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one?
The InChIKey is KTSQPTKEABIQJP-SQOVXBCMSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-12-25-17-10-14(20(31)11-15(17)23(32)28(12)2)16-6-8-21(27-26-16)30(4)19-9-13-5-7-18(22(19)24)29(13)3/h6,8,10-11,13,18-19,22,31H,5,7,9H2,1-4H3/t13-,18+,19-,22+/m1/s1.
What are the key properties of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one?
7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one has a molecular weight of 438.51 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2,3-dimethylquinazolin-4-one is sourced from PubChem (CID 166586394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).