(3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C26H29FN6O3 — CID 118736762

IUPAC(3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCN4)(CC1)CO2
InChIInChI=1S/C26H29FN6O3/c27-17-12-30-18-3-4-20(34)33-14-26(35,21(17)22(18)33)13-25-7-5-24(6-8-25,15-36-25)31-11-16-1-2-19-23(32-16)29-10-9-28-19/h1-4,12,28,31,35H,5-11,13-15H2,(H,29,32)/t24?,25?,26-/m0/s1
InChIKeyAXSUKQYWLBAKTH-WNMGUVTHSA-N
MW492.56 g/mol
LogP2.23
Rot. Bonds5

About (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 118736762) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID118736762
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name(3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCN4)(CC1)CO2
InChIInChI=1S/C26H29FN6O3/c27-17-12-30-18-3-4-20(34)33-14-26(35,21(17)22(18)33)13-25-7-5-24(6-8-25,15-36-25)31-11-16-1-2-19-23(32-16)29-10-9-28-19/h1-4,12,28,31,35H,5-11,13-15H2,(H,29,32)/t24?,25?,26-/m0/s1
InChIKeyAXSUKQYWLBAKTH-WNMGUVTHSA-N
XLogP2.23
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 118736762) is (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCN4)(CC1)CO2.
What is the InChIKey of (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is AXSUKQYWLBAKTH-WNMGUVTHSA-N. The full InChI is InChI=1S/C26H29FN6O3/c27-17-12-30-18-3-4-20(34)33-14-26(35,21(17)22(18)33)13-25-7-5-24(6-8-25,15-36-25)31-11-16-1-2-19-23(32-16)29-10-9-28-19/h1-4,12,28,31,35H,5-11,13-15H2,(H,29,32)/t24?,25?,26-/m0/s1.
What are the key properties of (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 492.56 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 118736762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).