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

C22H23FN4O3 — CID 166586479

IUPAC6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one
SMILESCc1cc(=O)c2cc(-c3ccc(N(C)[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)cc2o1
InChIInChI=1S/C22H23FN4O3/c1-11-7-18(28)14-9-13(19(29)10-20(14)30-11)15-5-6-21(26-25-15)27(2)17-8-12-3-4-16(24-12)22(17)23/h5-7,9-10,12,16-17,22,24,29H,3-4,8H2,1-2H3/t12-,16+,17-,22+/m1/s1
InChIKeyYFSZQMJUXAQTJR-XHKDOFFWSA-N
MW410.45 g/mol
LogP2.93
Rot. Bonds3

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

6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one (PubChem CID 166586479) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one
PubChem CID166586479
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one
SMILESCc1cc(=O)c2cc(-c3ccc(N(C)[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)cc2o1
InChIInChI=1S/C22H23FN4O3/c1-11-7-18(28)14-9-13(19(29)10-20(14)30-11)15-5-6-21(26-25-15)27(2)17-8-12-3-4-16(24-12)22(17)23/h5-7,9-10,12,16-17,22,24,29H,3-4,8H2,1-2H3/t12-,16+,17-,22+/m1/s1
InChIKeyYFSZQMJUXAQTJR-XHKDOFFWSA-N
XLogP2.93
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-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-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one?
The IUPAC name of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one (CID 166586479) is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one.
What is the SMILES notation for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one?
The canonical SMILES for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one is Cc1cc(=O)c2cc(-c3ccc(N(C)[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)cc2o1.
What is the InChIKey of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one?
The InChIKey is YFSZQMJUXAQTJR-XHKDOFFWSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-11-7-18(28)14-9-13(19(29)10-20(14)30-11)15-5-6-21(26-25-15)27(2)17-8-12-3-4-16(24-12)22(17)23/h5-7,9-10,12,16-17,22,24,29H,3-4,8H2,1-2H3/t12-,16+,17-,22+/m1/s1.
What are the key properties of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one?
6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one has a molecular weight of 410.45 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 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-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylchromen-4-one is sourced from PubChem (CID 166586479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).