4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

C24H28FN7O2 — CID 166586721

IUPAC4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@@](C)([C@@H]1F)N2C
InChIInChI=1S/C24H28FN7O2/c1-24-10-9-15(32(24)4)12-18(21(24)25)31(3)20-8-7-17(28-29-20)16-6-5-14(11-19(16)33)22-26-13-30(2)23(34)27-22/h5-8,11,13,15,18,21,33H,9-10,12H2,1-4H3/t15-,18-,21-,24+/m1/s1
InChIKeyXRXJKCCDUKJKCG-PKJNMOSASA-N
MW465.53 g/mol
LogP2.40
Rot. Bonds4

About 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 166586721) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID166586721
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Name4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@@](C)([C@@H]1F)N2C
InChIInChI=1S/C24H28FN7O2/c1-24-10-9-15(32(24)4)12-18(21(24)25)31(3)20-8-7-17(28-29-20)16-6-5-14(11-19(16)33)22-26-13-30(2)23(34)27-22/h5-8,11,13,15,18,21,33H,9-10,12H2,1-4H3/t15-,18-,21-,24+/m1/s1
InChIKeyXRXJKCCDUKJKCG-PKJNMOSASA-N
XLogP2.40
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The IUPAC name of 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 166586721) is 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The canonical SMILES for 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is CN(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@@](C)([C@@H]1F)N2C.
What is the InChIKey of 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is XRXJKCCDUKJKCG-PKJNMOSASA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-24-10-9-15(32(24)4)12-18(21(24)25)31(3)20-8-7-17(28-29-20)16-6-5-14(11-19(16)33)22-26-13-30(2)23(34)27-22/h5-8,11,13,15,18,21,33H,9-10,12H2,1-4H3/t15-,18-,21-,24+/m1/s1.
What are the key properties of 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 465.53 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 166586721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).