2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine

C14H12N4O2 — CID 84640678

IUPAC2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine
SMILESNCCc1ncc2cc3cc4c(cc3nc2n1)OCO4
InChIInChI=1S/C14H12N4O2/c15-2-1-13-16-6-9-3-8-4-11-12(20-7-19-11)5-10(8)17-14(9)18-13/h3-6H,1-2,7,15H2
InChIKeyLWBPAFDLCZVKHG-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.41
Rot. Bonds2

About 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine

2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine (PubChem CID 84640678) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine.

Molecular Properties

Compound Name2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine
PubChem CID84640678
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine
SMILESNCCc1ncc2cc3cc4c(cc3nc2n1)OCO4
InChIInChI=1S/C14H12N4O2/c15-2-1-13-16-6-9-3-8-4-11-12(20-7-19-11)5-10(8)17-14(9)18-13/h3-6H,1-2,7,15H2
InChIKeyLWBPAFDLCZVKHG-UHFFFAOYSA-N
XLogP1.41
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine?
The IUPAC name of 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine (CID 84640678) is 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine.
What is the SMILES notation for 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine?
The canonical SMILES for 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine is NCCc1ncc2cc3cc4c(cc3nc2n1)OCO4.
What is the InChIKey of 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine?
The InChIKey is LWBPAFDLCZVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-2-1-13-16-6-9-3-8-4-11-12(20-7-19-11)5-10(8)17-14(9)18-13/h3-6H,1-2,7,15H2.
What are the key properties of 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine?
2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine has a molecular weight of 268.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13,15-dioxa-2,4,6-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-5-yl)ethanamine is sourced from PubChem (CID 84640678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).