ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate

C23H23FN4O2 — CID 118274136

IUPACethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate
SMILESCCOC(=O)C1C(C2=CCNCC2)=C2NN=C3C=Cc4cc(F)cc(c43)C2=CN1C
InChIInChI=1S/C23H23FN4O2/c1-3-30-23(29)22-20(13-6-8-25-9-7-13)21-17(12-28(22)2)16-11-15(24)10-14-4-5-18(19(14)16)26-27-21/h4-6,10-12,22,25,27H,3,7-9H2,1-2H3
InChIKeySBHPEVFOFXCKOJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.55
Rot. Bonds3

About ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate

ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate (PubChem CID 118274136) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate
PubChem CID118274136
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Nameethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate
SMILESCCOC(=O)C1C(C2=CCNCC2)=C2NN=C3C=Cc4cc(F)cc(c43)C2=CN1C
InChIInChI=1S/C23H23FN4O2/c1-3-30-23(29)22-20(13-6-8-25-9-7-13)21-17(12-28(22)2)16-11-15(24)10-14-4-5-18(19(14)16)26-27-21/h4-6,10-12,22,25,27H,3,7-9H2,1-2H3
InChIKeySBHPEVFOFXCKOJ-UHFFFAOYSA-N
XLogP2.55
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate?
The IUPAC name of ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate (CID 118274136) is ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate?
The canonical SMILES for ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate is CCOC(=O)C1C(C2=CCNCC2)=C2NN=C3C=Cc4cc(F)cc(c43)C2=CN1C.
What is the InChIKey of ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate?
The InChIKey is SBHPEVFOFXCKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-3-30-23(29)22-20(13-6-8-25-9-7-13)21-17(12-28(22)2)16-11-15(24)10-14-4-5-18(19(14)16)26-27-21/h4-6,10-12,22,25,27H,3,7-9H2,1-2H3.
What are the key properties of ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate?
ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate is sourced from PubChem (CID 118274136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).