2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol

C20H24FN9O — CID 166579906

IUPAC2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3nnn(C)n3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C20H24FN9O/c1-29(15-9-12-4-3-5-14(23-12)18(15)21)17-10-22-20(25-24-17)13-7-6-11(8-16(13)31)19-26-28-30(2)27-19/h6-8,10,12,14-15,18,23,31H,3-5,9H2,1-2H3/t12-,14-,15-,18+/m0/s1
InChIKeyMNOATAGLMNOCOE-ADOMEBDSSA-N
MW425.47 g/mol
LogP1.49
Rot. Bonds4

About 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol

2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (PubChem CID 166579906) has the molecular formula C20H24FN9O and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
PubChem CID166579906
Molecular FormulaC20H24FN9O
Molecular Weight425.47 g/mol
Exact Mass425.21
IUPAC Name2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3nnn(C)n3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C20H24FN9O/c1-29(15-9-12-4-3-5-14(23-12)18(15)21)17-10-22-20(25-24-17)13-7-6-11(8-16(13)31)19-26-28-30(2)27-19/h6-8,10,12,14-15,18,23,31H,3-5,9H2,1-2H3/t12-,14-,15-,18+/m0/s1
InChIKeyMNOATAGLMNOCOE-ADOMEBDSSA-N
XLogP1.49
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The IUPAC name of 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (CID 166579906) is 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol is CN(c1cnc(-c2ccc(-c3nnn(C)n3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@H](N2)[C@H]1F.
What is the InChIKey of 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The InChIKey is MNOATAGLMNOCOE-ADOMEBDSSA-N. The full InChI is InChI=1S/C20H24FN9O/c1-29(15-9-12-4-3-5-14(23-12)18(15)21)17-10-22-20(25-24-17)13-7-6-11(8-16(13)31)19-26-28-30(2)27-19/h6-8,10,12,14-15,18,23,31H,3-5,9H2,1-2H3/t12-,14-,15-,18+/m0/s1.
What are the key properties of 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol has a molecular weight of 425.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol is sourced from PubChem (CID 166579906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).