7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one

C21H22FN5O3 — CID 169299794

IUPAC7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
SMILESCN(c1cnc(-c2cc3occc(=O)c3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC(N2)[C@@H]1F
InChIInChI=1S/C21H22FN5O3/c1-21-5-3-13(24-21)19(22)14(9-21)27(2)18-10-23-20(26-25-18)12-8-17-11(7-16(12)29)15(28)4-6-30-17/h4,6-8,10,13-14,19,24,29H,3,5,9H2,1-2H3/t13?,14-,19+,21-/m1/s1
InChIKeyJFVAETGEIXWQNA-FAIDUORUSA-N
MW411.44 g/mol
LogP2.41
Rot. Bonds3

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

7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one (PubChem CID 169299794) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one.

Molecular Properties

Compound Name7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
PubChem CID169299794
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
SMILESCN(c1cnc(-c2cc3occc(=O)c3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC(N2)[C@@H]1F
InChIInChI=1S/C21H22FN5O3/c1-21-5-3-13(24-21)19(22)14(9-21)27(2)18-10-23-20(26-25-18)12-8-17-11(7-16(12)29)15(28)4-6-30-17/h4,6-8,10,13-14,19,24,29H,3,5,9H2,1-2H3/t13?,14-,19+,21-/m1/s1
InChIKeyJFVAETGEIXWQNA-FAIDUORUSA-N
XLogP2.41
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
CID 169299879
6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one
CID 169299891
6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
CID 169299907
7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-3-methylchromen-4-one
CID 169299826
6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylchromen-4-one
CID 169299817
7-[6-[[(1S,13R,15R,16S)-16-fluoro-2-azabicyclo[11.3.2]octadecan-15-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-2-methylchromen-4-one
CID 174110218
3-ethyl-7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
CID 169299884
4-[4-[6-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369748
7-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-3-(trideuteriomethyl)quinazolin-4-one
CID 169299760
4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one
CID 166580779
6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one
CID 169299776
7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol
CID 169299864

Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one?
The IUPAC name of 7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one (CID 169299794) is 7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one.
What is the SMILES notation for 7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one?
The canonical SMILES for 7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one is CN(c1cnc(-c2cc3occc(=O)c3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC(N2)[C@@H]1F.
What is the InChIKey of 7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one?
The InChIKey is JFVAETGEIXWQNA-FAIDUORUSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-21-5-3-13(24-21)19(22)14(9-21)27(2)18-10-23-20(26-25-18)12-8-17-11(7-16(12)29)15(28)4-6-30-17/h4,6-8,10,13-14,19,24,29H,3,5,9H2,1-2H3/t13?,14-,19+,21-/m1/s1.
What are the key properties of 7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one?
7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one has a molecular weight of 411.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one is sourced from PubChem (CID 169299794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).