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

C23H23FN6O3 — CID 171098127

IUPAC5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde
SMILESCC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cnc(C=O)c(C)n1)C2
InChIInChI=1S/C23H23FN6O3/c1-3-23-8-14(33-20-9-25-18(11-31)13(2)27-20)10-30(23)19-7-17(28-29-22(19)26-12-23)15-5-4-6-16(24)21(15)32/h4-7,9,11,14,32H,3,8,10,12H2,1-2H3,(H,26,29)/t14-,23-/m1/s1
InChIKeyHHSBUCWDLCAOGA-QKFKETGDSA-N
MW450.47 g/mol
LogP3.13
Rot. Bonds5

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

5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde (PubChem CID 171098127) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde.

Molecular Properties

Compound Name5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde
PubChem CID171098127
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde
SMILESCC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cnc(C=O)c(C)n1)C2
InChIInChI=1S/C23H23FN6O3/c1-3-23-8-14(33-20-9-25-18(11-31)13(2)27-20)10-30(23)19-7-17(28-29-22(19)26-12-23)15-5-4-6-16(24)21(15)32/h4-7,9,11,14,32H,3,8,10,12H2,1-2H3,(H,26,29)/t14-,23-/m1/s1
InChIKeyHHSBUCWDLCAOGA-QKFKETGDSA-N
XLogP3.13
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-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)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde?
The IUPAC name of 5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde (CID 171098127) is 5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde.
What is the SMILES notation for 5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde?
The canonical SMILES for 5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde is CC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cnc(C=O)c(C)n1)C2.
What is the InChIKey of 5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde?
The InChIKey is HHSBUCWDLCAOGA-QKFKETGDSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-3-23-8-14(33-20-9-25-18(11-31)13(2)27-20)10-30(23)19-7-17(28-29-22(19)26-12-23)15-5-4-6-16(24)21(15)32/h4-7,9,11,14,32H,3,8,10,12H2,1-2H3,(H,26,29)/t14-,23-/m1/s1.
What are the key properties of 5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde?
5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde has a molecular weight of 450.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-methylpyrazine-2-carbaldehyde is sourced from PubChem (CID 171098127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).