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

C18H14N4O2 — CID 11324593

IUPAC4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline
SMILESNc1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C18H14N4O2/c19-13-3-1-11(2-4-13)18-14-9-16-15(23-10-24-16)7-12(14)8-17-20-5-6-22(17)21-18/h1-7,9H,8,10,19H2
InChIKeyAUTWMOYTLQZELL-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.40
Rot. Bonds1

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

4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline (PubChem CID 11324593) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline.

Molecular Properties

Compound Name4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline
PubChem CID11324593
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline
SMILESNc1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C18H14N4O2/c19-13-3-1-11(2-4-13)18-14-9-16-15(23-10-24-16)7-12(14)8-17-20-5-6-22(17)21-18/h1-7,9H,8,10,19H2
InChIKeyAUTWMOYTLQZELL-UHFFFAOYSA-N
XLogP2.40
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline?
The IUPAC name of 4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline (CID 11324593) is 4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline.
What is the SMILES notation for 4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline?
The canonical SMILES for 4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline is Nc1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline?
The InChIKey is AUTWMOYTLQZELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c19-13-3-1-11(2-4-13)18-14-9-16-15(23-10-24-16)7-12(14)8-17-20-5-6-22(17)21-18/h1-7,9H,8,10,19H2.
What are the key properties of 4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline?
4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline has a molecular weight of 318.34 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaen-9-yl)aniline is sourced from PubChem (CID 11324593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).