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

C31H42FN5O3 — CID 174110218

IUPAC7-[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
SMILESCc1cc(=O)c2cc(O)c(-c3ncc(N(C)[C@@H]4C[C@@H]5CCCCCCCCCCN[C@@H](CC5)[C@@H]4F)nn3)cc2o1
InChIInChI=1S/C31H42FN5O3/c1-20-15-26(38)22-17-27(39)23(18-28(22)40-20)31-34-19-29(35-36-31)37(2)25-16-21-11-9-7-5-3-4-6-8-10-14-33-24(13-12-21)30(25)32/h15,17-19,21,24-25,30,33,39H,3-14,16H2,1-2H3/t21-,24+,25-,30+/m1/s1
InChIKeyHFYYHDWPOQZBLY-LUASENJMSA-N
MW551.71 g/mol
LogP6.08
Rot. Bonds3

About 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

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 (PubChem CID 174110218) has the molecular formula C31H42FN5O3 and a molecular weight of 551.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID174110218
Molecular FormulaC31H42FN5O3
Molecular Weight551.71 g/mol
Exact Mass551.33
IUPAC Name7-[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
SMILESCc1cc(=O)c2cc(O)c(-c3ncc(N(C)[C@@H]4C[C@@H]5CCCCCCCCCCN[C@@H](CC5)[C@@H]4F)nn3)cc2o1
InChIInChI=1S/C31H42FN5O3/c1-20-15-26(38)22-17-27(39)23(18-28(22)40-20)31-34-19-29(35-36-31)37(2)25-16-21-11-9-7-5-3-4-6-8-10-14-33-24(13-12-21)30(25)32/h15,17-19,21,24-25,30,33,39H,3-14,16H2,1-2H3/t21-,24+,25-,30+/m1/s1
InChIKeyHFYYHDWPOQZBLY-LUASENJMSA-N
XLogP6.08
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(=O)c2cc(O)c(-c3ncc(N(C)[C@@H]4C[C@@H]5CCCCCCCCCCN[C@@H](CC5)[C@@H]4F)nn3)cc2o1.
What is the InChIKey of 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?
The InChIKey is HFYYHDWPOQZBLY-LUASENJMSA-N. The full InChI is InChI=1S/C31H42FN5O3/c1-20-15-26(38)22-17-27(39)23(18-28(22)40-20)31-34-19-29(35-36-31)37(2)25-16-21-11-9-7-5-3-4-6-8-10-14-33-24(13-12-21)30(25)32/h15,17-19,21,24-25,30,33,39H,3-14,16H2,1-2H3/t21-,24+,25-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.71 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174110218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).