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

C25H19FN4O — CID 3822182

IUPAC9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FN4O/c1-15-6-8-16(9-7-15)23-21-22(29-25-27-14-28-30(23)25)19-4-2-3-5-20(19)31-24(21)17-10-12-18(26)13-11-17/h2-14,23-24H,1H3,(H,27,28,29)
InChIKeyFDQINJWNCGYVAS-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.29
Rot. Bonds2

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

9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3822182) has the molecular formula C25H19FN4O and a molecular weight of 410.45 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3822182
Molecular FormulaC25H19FN4O
Molecular Weight410.45 g/mol
Exact Mass410.15
IUPAC Name9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FN4O/c1-15-6-8-16(9-7-15)23-21-22(29-25-27-14-28-30(23)25)19-4-2-3-5-20(19)31-24(21)17-10-12-18(26)13-11-17/h2-14,23-24H,1H3,(H,27,28,29)
InChIKeyFDQINJWNCGYVAS-UHFFFAOYSA-N
XLogP5.29
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of 9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3822182) is 9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for 9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for 9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Cc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccc(F)cc2)cc1.
What is the InChIKey of 9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is FDQINJWNCGYVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O/c1-15-6-8-16(9-7-15)23-21-22(29-25-27-14-28-30(23)25)19-4-2-3-5-20(19)31-24(21)17-10-12-18(26)13-11-17/h2-14,23-24H,1H3,(H,27,28,29).
What are the key properties of 9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 410.45 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 3822182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).