(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene

C20H19N3O3 — CID 16750272

IUPAC(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene
SMILESC1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIInChI=1S/C20H19N3O3/c1-2-11-25-14-17-6-7-19(26-17)18-8-9-21-20(23-18)22-16-5-3-4-15(12-16)13-24-10-1/h1-9,12H,10-11,13-14H2,(H,21,22,23)/b2-1+
InChIKeyRADMAAOUVWABJD-OWOJBTEDSA-N
MW349.39 g/mol
LogP4.08
Rot. Bonds

About (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene

(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene (PubChem CID 16750272) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene.

Molecular Properties

Compound Name(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene
PubChem CID16750272
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene
SMILESC1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIInChI=1S/C20H19N3O3/c1-2-11-25-14-17-6-7-19(26-17)18-8-9-21-20(23-18)22-16-5-3-4-15(12-16)13-24-10-1/h1-9,12H,10-11,13-14H2,(H,21,22,23)/b2-1+
InChIKeyRADMAAOUVWABJD-OWOJBTEDSA-N
XLogP4.08
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?
The IUPAC name of (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene (CID 16750272) is (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene.
What is the SMILES notation for (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?
The canonical SMILES for (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene is C1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1.
What is the InChIKey of (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?
The InChIKey is RADMAAOUVWABJD-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-11-25-14-17-6-7-19(26-17)18-8-9-21-20(23-18)22-16-5-3-4-15(12-16)13-24-10-1/h1-9,12H,10-11,13-14H2,(H,21,22,23)/b2-1+.
What are the key properties of (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene?
(9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene has a molecular weight of 349.39 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene is sourced from PubChem (CID 16750272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).