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

C22H23FN4O3 — CID 167367971

IUPAC7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one
SMILESCc1cc(=O)c2ccc(-c3cnc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)cn3)c(O)c2o1
InChIInChI=1S/C22H23FN4O3/c1-11-7-18(28)14-5-4-13(21(29)22(14)30-11)16-9-25-19(10-24-16)27(2)17-8-12-3-6-15(26-12)20(17)23/h4-5,7,9-10,12,15,17,20,26,29H,3,6,8H2,1-2H3/t12?,15?,17-,20+/m0/s1
InChIKeyQTYDWRLJKZVBLR-URVSWTQESA-N
MW410.45 g/mol
LogP2.93
Rot. Bonds3

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

7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one (PubChem CID 167367971) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one
PubChem CID167367971
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one
SMILESCc1cc(=O)c2ccc(-c3cnc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)cn3)c(O)c2o1
InChIInChI=1S/C22H23FN4O3/c1-11-7-18(28)14-5-4-13(21(29)22(14)30-11)16-9-25-19(10-24-16)27(2)17-8-12-3-6-15(26-12)20(17)23/h4-5,7,9-10,12,15,17,20,26,29H,3,6,8H2,1-2H3/t12?,15?,17-,20+/m0/s1
InChIKeyQTYDWRLJKZVBLR-URVSWTQESA-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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one?
The IUPAC name of 7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one (CID 167367971) is 7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one.
What is the SMILES notation for 7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one?
The canonical SMILES for 7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one is Cc1cc(=O)c2ccc(-c3cnc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)cn3)c(O)c2o1.
What is the InChIKey of 7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one?
The InChIKey is QTYDWRLJKZVBLR-URVSWTQESA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-11-7-18(28)14-5-4-13(21(29)22(14)30-11)16-9-25-19(10-24-16)27(2)17-8-12-3-6-15(26-12)20(17)23/h4-5,7,9-10,12,15,17,20,26,29H,3,6,8H2,1-2H3/t12?,15?,17-,20+/m0/s1.
What are the key properties of 7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one?
7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-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 7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-8-hydroxy-2-methylchromen-4-one is sourced from PubChem (CID 167367971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).