3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene

C25H18FN3O2 — CID 15990624

IUPAC3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCO5)cc1C
InChIInChI=1S/C25H18FN3O2/c1-14-3-8-18(9-15(14)2)29-25-19-10-22-23(31-13-30-22)11-21(19)27-12-20(25)24(28-29)16-4-6-17(26)7-5-16/h3-12H,13H2,1-2H3
InChIKeySGMHPSRYMXMBDJ-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.73
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene

3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene (PubChem CID 15990624) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
PubChem CID15990624
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCO5)cc1C
InChIInChI=1S/C25H18FN3O2/c1-14-3-8-18(9-15(14)2)29-25-19-10-22-23(31-13-30-22)11-21(19)27-12-20(25)24(28-29)16-4-6-17(26)7-5-16/h3-12H,13H2,1-2H3
InChIKeySGMHPSRYMXMBDJ-UHFFFAOYSA-N
XLogP5.73
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The IUPAC name of 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene (CID 15990624) is 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene is Cc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCO5)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The InChIKey is SGMHPSRYMXMBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c1-14-3-8-18(9-15(14)2)29-25-19-10-22-23(31-13-30-22)11-21(19)27-12-20(25)24(28-29)16-4-6-17(26)7-5-16/h3-12H,13H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene has a molecular weight of 411.44 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene is sourced from PubChem (CID 15990624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).