13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C22H21N3O2 — CID 73348267

IUPAC13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESC1=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC1
InChIInChI=1S/C22H21N3O2/c1-2-4-14-27-20-10-6-8-18(16-20)24-22-23-12-11-21(25-22)17-7-5-9-19(15-17)26-13-3-1/h1-2,5-12,15-16H,3-4,13-14H2,(H,23,24,25)
InChIKeyUHIXWXSSDNZPPY-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.99
Rot. Bonds

About 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 73348267) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

Compound Name13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID73348267
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESC1=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC1
InChIInChI=1S/C22H21N3O2/c1-2-4-14-27-20-10-6-8-18(16-20)24-22-23-12-11-21(25-22)17-7-5-9-19(15-17)26-13-3-1/h1-2,5-12,15-16H,3-4,13-14H2,(H,23,24,25)
InChIKeyUHIXWXSSDNZPPY-UHFFFAOYSA-N
XLogP4.99
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 73348267) is 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is C1=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC1.
What is the InChIKey of 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is UHIXWXSSDNZPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-4-14-27-20-10-6-8-18(16-20)24-22-23-12-11-21(25-22)17-7-5-9-19(15-17)26-13-3-1/h1-2,5-12,15-16H,3-4,13-14H2,(H,23,24,25).
What are the key properties of 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 359.43 g/mol, XLogP of 4.99, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 73348267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).