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

C24H26FN7O2 — CID 162777800

IUPAC4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESC=C(c1ncc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1C[C@@]2(C)CC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C24H26FN7O2/c1-13(16-10-23(2)7-8-24(3,31-23)19(16)25)20-26-11-17(29-30-20)15-6-5-14(9-18(15)33)21-27-12-32(4)22(34)28-21/h5-6,9,11-12,16,19,31,33H,1,7-8,10H2,2-4H3/t16-,19+,23+,24-/m0/s1
InChIKeyBJEBQDNKAYDZHQ-FQWSXGTCSA-N
MW463.52 g/mol
LogP2.67
Rot. Bonds4

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

4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 162777800) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID162777800
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESC=C(c1ncc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1C[C@@]2(C)CC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C24H26FN7O2/c1-13(16-10-23(2)7-8-24(3,31-23)19(16)25)20-26-11-17(29-30-20)15-6-5-14(9-18(15)33)21-27-12-32(4)22(34)28-21/h5-6,9,11-12,16,19,31,33H,1,7-8,10H2,2-4H3/t16-,19+,23+,24-/m0/s1
InChIKeyBJEBQDNKAYDZHQ-FQWSXGTCSA-N
XLogP2.67
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-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-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The IUPAC name of 4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 162777800) is 4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The canonical SMILES for 4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is C=C(c1ncc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1C[C@@]2(C)CC[C@](C)(N2)[C@@H]1F.
What is the InChIKey of 4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is BJEBQDNKAYDZHQ-FQWSXGTCSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-13(16-10-23(2)7-8-24(3,31-23)19(16)25)20-26-11-17(29-30-20)15-6-5-14(9-18(15)33)21-27-12-32(4)22(34)28-21/h5-6,9,11-12,16,19,31,33H,1,7-8,10H2,2-4H3/t16-,19+,23+,24-/m0/s1.
What are the key properties of 4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 463.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 162777800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).