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

C22H20F2N6O3 — CID 171098206

IUPAC5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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)cnc1O[C@H]1CN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(CF)C1
InChIInChI=1S/C22H20F2N6O3/c1-12-21(25-7-13(9-31)27-12)33-14-6-22(10-23)11-26-20-18(30(22)8-14)5-17(28-29-20)15-3-2-4-16(24)19(15)32/h2-5,7,9,14,32H,6,8,10-11H2,1H3,(H,26,29)/t14-,22+/m1/s1
InChIKeyPJJWRWTVUCIFME-PEBXRYMYSA-N
MW454.44 g/mol
LogP2.69
Rot. Bonds5

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

5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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 171098206) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is 5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
PubChem CID171098206
Molecular FormulaC22H20F2N6O3
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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)cnc1O[C@H]1CN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(CF)C1
InChIInChI=1S/C22H20F2N6O3/c1-12-21(25-7-13(9-31)27-12)33-14-6-22(10-23)11-26-20-18(30(22)8-14)5-17(28-29-20)15-3-2-4-16(24)19(15)32/h2-5,7,9,14,32H,6,8,10-11H2,1H3,(H,26,29)/t14-,22+/m1/s1
InChIKeyPJJWRWTVUCIFME-PEBXRYMYSA-N
XLogP2.69
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde 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 5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde (CID 171098206) is 5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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)cnc1O[C@H]1CN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(CF)C1.
What is the InChIKey of 5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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 PJJWRWTVUCIFME-PEBXRYMYSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c1-12-21(25-7-13(9-31)27-12)33-14-6-22(10-23)11-26-20-18(30(22)8-14)5-17(28-29-20)15-3-2-4-16(24)19(15)32/h2-5,7,9,14,32H,6,8,10-11H2,1H3,(H,26,29)/t14-,22+/m1/s1.
What are the key properties of 5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde?
5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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 454.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-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 171098206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).