5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde

C22H21FN6O3 — CID 171098146

IUPAC5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
SMILESCc1nc(C=O)cnc1OC1CN2c3cc(-c4cccc(F)c4O)nnc3NCC2(C)C1
InChIInChI=1S/C22H21FN6O3/c1-12-21(24-8-13(10-30)26-12)32-14-7-22(2)11-25-20-18(29(22)9-14)6-17(27-28-20)15-4-3-5-16(23)19(15)31/h3-6,8,10,14,31H,7,9,11H2,1-2H3,(H,25,28)
InChIKeyCHPWZIGXFOUYHP-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.74
Rot. Bonds4

About 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde

5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde (PubChem CID 171098146) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde.

Molecular Properties

Compound Name5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
PubChem CID171098146
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
SMILESCc1nc(C=O)cnc1OC1CN2c3cc(-c4cccc(F)c4O)nnc3NCC2(C)C1
InChIInChI=1S/C22H21FN6O3/c1-12-21(24-8-13(10-30)26-12)32-14-7-22(2)11-25-20-18(29(22)9-14)6-17(27-28-20)15-4-3-5-16(23)19(15)31/h3-6,8,10,14,31H,7,9,11H2,1-2H3,(H,25,28)
InChIKeyCHPWZIGXFOUYHP-UHFFFAOYSA-N
XLogP2.74
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde?
The IUPAC name of 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde (CID 171098146) is 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde.
What is the SMILES notation for 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde?
The canonical SMILES for 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde is Cc1nc(C=O)cnc1OC1CN2c3cc(-c4cccc(F)c4O)nnc3NCC2(C)C1.
What is the InChIKey of 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde?
The InChIKey is CHPWZIGXFOUYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-12-21(24-8-13(10-30)26-12)32-14-7-22(2)11-25-20-18(29(22)9-14)6-17(27-28-20)15-4-3-5-16(23)19(15)31/h3-6,8,10,14,31H,7,9,11H2,1-2H3,(H,25,28).
What are the key properties of 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde?
5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde has a molecular weight of 436.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde is sourced from PubChem (CID 171098146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).