6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol

C24H28FN5O — CID 167305307

IUPAC6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(C2)[C@H]1F
InChIInChI=1S/C24H28FN5O/c1-23-6-4-7-24(2,14-23)21(25)18(11-23)30(3)20-13-27-22(29-28-20)17-9-15-5-8-26-12-16(15)10-19(17)31/h5,8-10,12-13,18,21,31H,4,6-7,11,14H2,1-3H3/t18-,21+,23-,24-/m1/s1
InChIKeyBEOOXRHGUWVKDA-XVFIICMOSA-N
MW421.52 g/mol
LogP4.93
Rot. Bonds3

About 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol

6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol (PubChem CID 167305307) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol
PubChem CID167305307
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(C2)[C@H]1F
InChIInChI=1S/C24H28FN5O/c1-23-6-4-7-24(2,14-23)21(25)18(11-23)30(3)20-13-27-22(29-28-20)17-9-15-5-8-26-12-16(15)10-19(17)31/h5,8-10,12-13,18,21,31H,4,6-7,11,14H2,1-3H3/t18-,21+,23-,24-/m1/s1
InChIKeyBEOOXRHGUWVKDA-XVFIICMOSA-N
XLogP4.93
TPSA75.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol 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 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol (CID 167305307) is 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol is CN(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(C2)[C@H]1F.
What is the InChIKey of 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The InChIKey is BEOOXRHGUWVKDA-XVFIICMOSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-23-6-4-7-24(2,14-23)21(25)18(11-23)30(3)20-13-27-22(29-28-20)17-9-15-5-8-26-12-16(15)10-19(17)31/h5,8-10,12-13,18,21,31H,4,6-7,11,14H2,1-3H3/t18-,21+,23-,24-/m1/s1.
What are the key properties of 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol has a molecular weight of 421.52 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 167305307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).