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

C26H29FN6O2 — CID 167369702

IUPAC4-[4-[6-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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]1C[C@@]2(C)CCC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C26H29FN6O2/c1-15(18-13-25(2)10-5-11-26(3,32-25)22(18)27)19-8-9-20(31-30-19)17-7-6-16(12-21(17)34)23-28-14-33(4)24(35)29-23/h6-9,12,14,18,22,32,34H,1,5,10-11,13H2,2-4H3/t18-,22+,25+,26-/m0/s1
InChIKeyJMNSUUQBAXNEPY-RLXGTLHVSA-N
MW476.56 g/mol
LogP3.67
Rot. Bonds4

About 4-[4-[6-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 167369702) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[4-[6-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID167369702
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name4-[4-[6-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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]1C[C@@]2(C)CCC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C26H29FN6O2/c1-15(18-13-25(2)10-5-11-26(3,32-25)22(18)27)19-8-9-20(31-30-19)17-7-6-16(12-21(17)34)23-28-14-33(4)24(35)29-23/h6-9,12,14,18,22,32,34H,1,5,10-11,13H2,2-4H3/t18-,22+,25+,26-/m0/s1
InChIKeyJMNSUUQBAXNEPY-RLXGTLHVSA-N
XLogP3.67
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[6-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]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-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 167369702) is 4-[4-[6-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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]1C[C@@]2(C)CCC[C@](C)(N2)[C@@H]1F.
What is the InChIKey of 4-[4-[6-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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 JMNSUUQBAXNEPY-RLXGTLHVSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-15(18-13-25(2)10-5-11-26(3,32-25)22(18)27)19-8-9-20(31-30-19)17-7-6-16(12-21(17)34)23-28-14-33(4)24(35)29-23/h6-9,12,14,18,22,32,34H,1,5,10-11,13H2,2-4H3/t18-,22+,25+,26-/m0/s1.
What are the key properties of 4-[4-[6-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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 476.56 g/mol, XLogP of 3.67, 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-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-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 167369702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).