14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene

C25H18FN3O3 — CID 20852714

IUPAC14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene
SMILESCOc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCCO5)cc1
InChIInChI=1S/C25H18FN3O3/c1-30-18-8-6-17(7-9-18)29-25-19-12-22-23(32-11-10-31-22)13-21(19)27-14-20(25)24(28-29)15-2-4-16(26)5-3-15/h2-9,12-14H,10-11H2,1H3
InChIKeyJPSPSWCKGMCQKF-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.16
Rot. Bonds3

About 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene

14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene (PubChem CID 20852714) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene.

Molecular Properties

Compound Name14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene
PubChem CID20852714
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene
SMILESCOc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCCO5)cc1
InChIInChI=1S/C25H18FN3O3/c1-30-18-8-6-17(7-9-18)29-25-19-12-22-23(32-11-10-31-22)13-21(19)27-14-20(25)24(28-29)15-2-4-16(26)5-3-15/h2-9,12-14H,10-11H2,1H3
InChIKeyJPSPSWCKGMCQKF-UHFFFAOYSA-N
XLogP5.16
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene?
The IUPAC name of 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene (CID 20852714) is 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene.
What is the SMILES notation for 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene?
The canonical SMILES for 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene is COc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCCO5)cc1.
What is the InChIKey of 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene?
The InChIKey is JPSPSWCKGMCQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c1-30-18-8-6-17(7-9-18)29-25-19-12-22-23(32-11-10-31-22)13-21(19)27-14-20(25)24(28-29)15-2-4-16(26)5-3-15/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene?
14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene has a molecular weight of 427.44 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene is sourced from PubChem (CID 20852714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).