2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol

C23H29FN8O — CID 167306321

IUPAC2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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@]2(C)CCC[C@@](C)(C2)[C@H]1F
InChIInChI=1S/C23H29FN8O/c1-22-8-5-9-23(2,13-22)19(24)16(11-22)31(3)18-12-25-21(27-26-18)15-7-6-14(10-17(15)33)20-28-30-32(4)29-20/h6-7,10,12,16,19,33H,5,8-9,11,13H2,1-4H3/t16-,19-,22-,23-/m0/s1
InChIKeyPAILABZUUDZNJK-CQOCVSQPSA-N
MW452.54 g/mol
LogP3.57
Rot. Bonds4

About 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol

2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (PubChem CID 167306321) has the molecular formula C23H29FN8O and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
PubChem CID167306321
Molecular FormulaC23H29FN8O
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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@]2(C)CCC[C@@](C)(C2)[C@H]1F
InChIInChI=1S/C23H29FN8O/c1-22-8-5-9-23(2,13-22)19(24)16(11-22)31(3)18-12-25-21(27-26-18)15-7-6-14(10-17(15)33)20-28-30-32(4)29-20/h6-7,10,12,16,19,33H,5,8-9,11,13H2,1-4H3/t16-,19-,22-,23-/m0/s1
InChIKeyPAILABZUUDZNJK-CQOCVSQPSA-N
XLogP3.57
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The IUPAC name of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (CID 167306321) is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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@]2(C)CCC[C@@](C)(C2)[C@H]1F.
What is the InChIKey of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The InChIKey is PAILABZUUDZNJK-CQOCVSQPSA-N. The full InChI is InChI=1S/C23H29FN8O/c1-22-8-5-9-23(2,13-22)19(24)16(11-22)31(3)18-12-25-21(27-26-18)15-7-6-14(10-17(15)33)20-28-30-32(4)29-20/h6-7,10,12,16,19,33H,5,8-9,11,13H2,1-4H3/t16-,19-,22-,23-/m0/s1.
What are the key properties of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol has a molecular weight of 452.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol is sourced from PubChem (CID 167306321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).