13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine

C14H12N4O2 — CID 84640681

IUPAC13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine
SMILESNCc1ncc2cc3cc4c(cc3nc2n1)OCCO4
InChIInChI=1S/C14H12N4O2/c15-6-13-16-7-9-3-8-4-11-12(20-2-1-19-11)5-10(8)17-14(9)18-13/h3-5,7H,1-2,6,15H2
InChIKeyRDJZAOQNZZXGMP-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.41
Rot. Bonds1

About 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine

13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine (PubChem CID 84640681) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine.

Molecular Properties

Compound Name13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine
PubChem CID84640681
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine
SMILESNCc1ncc2cc3cc4c(cc3nc2n1)OCCO4
InChIInChI=1S/C14H12N4O2/c15-6-13-16-7-9-3-8-4-11-12(20-2-1-19-11)5-10(8)17-14(9)18-13/h3-5,7H,1-2,6,15H2
InChIKeyRDJZAOQNZZXGMP-UHFFFAOYSA-N
XLogP1.41
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
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'}

Analyze 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine?
The IUPAC name of 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine (CID 84640681) is 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine.
What is the SMILES notation for 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine?
The canonical SMILES for 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine is NCc1ncc2cc3cc4c(cc3nc2n1)OCCO4.
What is the InChIKey of 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine?
The InChIKey is RDJZAOQNZZXGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-6-13-16-7-9-3-8-4-11-12(20-2-1-19-11)5-10(8)17-14(9)18-13/h3-5,7H,1-2,6,15H2.
What are the key properties of 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine?
13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine has a molecular weight of 268.28 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16-dioxa-2,4,6-triazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3,5,7,9,11,17-heptaen-5-ylmethanamine is sourced from PubChem (CID 84640681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).