methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate

C26H19FN4O3 — CID 3819138

IUPACmethyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2Oc3ccccc3C3=C2C(c2ccc(F)cc2)n2ncnc2N3)cc1
InChIInChI=1S/C26H19FN4O3/c1-33-25(32)17-8-6-16(7-9-17)24-21-22(19-4-2-3-5-20(19)34-24)30-26-28-14-29-31(26)23(21)15-10-12-18(27)13-11-15/h2-14,23-24H,1H3,(H,28,29,30)
InChIKeyWFALGJSNNQEEKQ-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.76
Rot. Bonds3

About methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate

methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate (PubChem CID 3819138) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
PubChem CID3819138
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC Namemethyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2Oc3ccccc3C3=C2C(c2ccc(F)cc2)n2ncnc2N3)cc1
InChIInChI=1S/C26H19FN4O3/c1-33-25(32)17-8-6-16(7-9-17)24-21-22(19-4-2-3-5-20(19)34-24)30-26-28-14-29-31(26)23(21)15-10-12-18(27)13-11-15/h2-14,23-24H,1H3,(H,28,29,30)
InChIKeyWFALGJSNNQEEKQ-UHFFFAOYSA-N
XLogP4.76
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?
The IUPAC name of methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate (CID 3819138) is methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate.
What is the SMILES notation for methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?
The canonical SMILES for methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate is COC(=O)c1ccc(C2Oc3ccccc3C3=C2C(c2ccc(F)cc2)n2ncnc2N3)cc1.
What is the InChIKey of methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?
The InChIKey is WFALGJSNNQEEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-33-25(32)17-8-6-16(7-9-17)24-21-22(19-4-2-3-5-20(19)34-24)30-26-28-14-29-31(26)23(21)15-10-12-18(27)13-11-15/h2-14,23-24H,1H3,(H,28,29,30).
What are the key properties of methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?
methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate has a molecular weight of 454.46 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate is sourced from PubChem (CID 3819138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).