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

C22H23FN4O3 — CID 167368485

IUPAC6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one
SMILESCc1cc(=O)c2c(O)c(-c3cnc(N(C)[C@@H]4CC5CC[C@H](N5)[C@@H]4F)cn3)ccc2o1
InChIInChI=1S/C22H23FN4O3/c1-11-7-17(28)20-18(30-11)6-4-13(22(20)29)15-9-25-19(10-24-15)27(2)16-8-12-3-5-14(26-12)21(16)23/h4,6-7,9-10,12,14,16,21,26,29H,3,5,8H2,1-2H3/t12?,14-,16+,21-/m0/s1
InChIKeyKDAXMDJDWVMNRV-BMHORASKSA-N
MW410.45 g/mol
LogP2.93
Rot. Bonds3

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

6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one (PubChem CID 167368485) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one
PubChem CID167368485
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one
SMILESCc1cc(=O)c2c(O)c(-c3cnc(N(C)[C@@H]4CC5CC[C@H](N5)[C@@H]4F)cn3)ccc2o1
InChIInChI=1S/C22H23FN4O3/c1-11-7-17(28)20-18(30-11)6-4-13(22(20)29)15-9-25-19(10-24-15)27(2)16-8-12-3-5-14(26-12)21(16)23/h4,6-7,9-10,12,14,16,21,26,29H,3,5,8H2,1-2H3/t12?,14-,16+,21-/m0/s1
InChIKeyKDAXMDJDWVMNRV-BMHORASKSA-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-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one?
The IUPAC name of 6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one (CID 167368485) is 6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one.
What is the SMILES notation for 6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one?
The canonical SMILES for 6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one is Cc1cc(=O)c2c(O)c(-c3cnc(N(C)[C@@H]4CC5CC[C@H](N5)[C@@H]4F)cn3)ccc2o1.
What is the InChIKey of 6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one?
The InChIKey is KDAXMDJDWVMNRV-BMHORASKSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-11-7-17(28)20-18(30-11)6-4-13(22(20)29)15-9-25-19(10-24-15)27(2)16-8-12-3-5-14(26-12)21(16)23/h4,6-7,9-10,12,14,16,21,26,29H,3,5,8H2,1-2H3/t12?,14-,16+,21-/m0/s1.
What are the key properties of 6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one?
6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-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-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one is sourced from PubChem (CID 167368485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).