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

C26H20FN3O2 — CID 20852648

IUPAC12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCCO5)cc1C
InChIInChI=1S/C26H20FN3O2/c1-15-3-8-19(11-16(15)2)30-26-20-12-23-24(32-10-9-31-23)13-22(20)28-14-21(26)25(29-30)17-4-6-18(27)7-5-17/h3-8,11-14H,9-10H2,1-2H3
InChIKeyCOOQDHOONNDUEF-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.77
Rot. Bonds2

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

12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 20852648) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 Name12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 CID20852648
Molecular FormulaC26H20FN3O2
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Name12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCCO5)cc1C
InChIInChI=1S/C26H20FN3O2/c1-15-3-8-19(11-16(15)2)30-26-20-12-23-24(32-10-9-31-23)13-22(20)28-14-21(26)25(29-30)17-4-6-18(27)7-5-17/h3-8,11-14H,9-10H2,1-2H3
InChIKeyCOOQDHOONNDUEF-UHFFFAOYSA-N
XLogP5.77
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 20852648) is 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 Cc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCCO5)cc1C.
What is the InChIKey of 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 COOQDHOONNDUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2/c1-15-3-8-19(11-16(15)2)30-26-20-12-23-24(32-10-9-31-23)13-22(20)28-14-21(26)25(29-30)17-4-6-18(27)7-5-17/h3-8,11-14H,9-10H2,1-2H3.
What are the key properties of 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene?
12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 425.46 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethylphenyl)-14-(4-fluorophenyl)-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 20852648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).