4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

C24H25FN6O2 — CID 167369353

IUPAC4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESC=C(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1CC2CCCC(N2)[C@@H]1F
InChIInChI=1S/C24H25FN6O2/c1-13(17-11-15-4-3-5-20(27-15)22(17)25)18-8-9-19(30-29-18)16-7-6-14(10-21(16)32)23-26-12-31(2)24(33)28-23/h6-10,12,15,17,20,22,27,32H,1,3-5,11H2,2H3/t15?,17-,20?,22+/m0/s1
InChIKeyLWXSHPNUKFTGRI-DDNBHBJESA-N
MW448.50 g/mol
LogP2.89
Rot. Bonds4

About 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 167369353) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID167369353
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESC=C(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1CC2CCCC(N2)[C@@H]1F
InChIInChI=1S/C24H25FN6O2/c1-13(17-11-15-4-3-5-20(27-15)22(17)25)18-8-9-19(30-29-18)16-7-6-14(10-21(16)32)23-26-12-31(2)24(33)28-23/h6-10,12,15,17,20,22,27,32H,1,3-5,11H2,2H3/t15?,17-,20?,22+/m0/s1
InChIKeyLWXSHPNUKFTGRI-DDNBHBJESA-N
XLogP2.89
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one 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 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The IUPAC name of 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 167369353) is 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The canonical SMILES for 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is C=C(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1CC2CCCC(N2)[C@@H]1F.
What is the InChIKey of 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is LWXSHPNUKFTGRI-DDNBHBJESA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-13(17-11-15-4-3-5-20(27-15)22(17)25)18-8-9-19(30-29-18)16-7-6-14(10-21(16)32)23-26-12-31(2)24(33)28-23/h6-10,12,15,17,20,22,27,32H,1,3-5,11H2,2H3/t15?,17-,20?,22+/m0/s1.
What are the key properties of 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 448.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 167369353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).