9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene

C18H13N3O2 — CID 11289664

IUPAC9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
SMILESc1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C18H13N3O2/c1-2-4-12(5-3-1)18-14-10-16-15(22-11-23-16)8-13(14)9-17-19-6-7-21(17)20-18/h1-8,10H,9,11H2
InChIKeyQCUAZEXGJRWDMG-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.82
Rot. Bonds1

About 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene

9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene (PubChem CID 11289664) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene.

Molecular Properties

Compound Name9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
PubChem CID11289664
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
SMILESc1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C18H13N3O2/c1-2-4-12(5-3-1)18-14-10-16-15(22-11-23-16)8-13(14)9-17-19-6-7-21(17)20-18/h1-8,10H,9,11H2
InChIKeyQCUAZEXGJRWDMG-UHFFFAOYSA-N
XLogP2.82
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The IUPAC name of 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene (CID 11289664) is 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene.
What is the SMILES notation for 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The canonical SMILES for 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene is c1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The InChIKey is QCUAZEXGJRWDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-2-4-12(5-3-1)18-14-10-16-15(22-11-23-16)8-13(14)9-17-19-6-7-21(17)20-18/h1-8,10H,9,11H2.
What are the key properties of 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene has a molecular weight of 303.32 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene is sourced from PubChem (CID 11289664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).