13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one

C18H21N3O3S — CID 118636257

IUPAC13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one
SMILESO=C1c2csc(n2)-c2ccnc(c2)OCCCCOCC2CCCN12
InChIInChI=1S/C18H21N3O3S/c22-18-15-12-25-17(20-15)13-5-6-19-16(10-13)24-9-2-1-8-23-11-14-4-3-7-21(14)18/h5-6,10,12,14H,1-4,7-9,11H2
InChIKeyRGCKGBGHYFGKIW-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.00
Rot. Bonds

About 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one

13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one (PubChem CID 118636257) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one.

Molecular Properties

Compound Name13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one
PubChem CID118636257
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one
SMILESO=C1c2csc(n2)-c2ccnc(c2)OCCCCOCC2CCCN12
InChIInChI=1S/C18H21N3O3S/c22-18-15-12-25-17(20-15)13-5-6-19-16(10-13)24-9-2-1-8-23-11-14-4-3-7-21(14)18/h5-6,10,12,14H,1-4,7-9,11H2
InChIKeyRGCKGBGHYFGKIW-UHFFFAOYSA-N
XLogP3.00
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one 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 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
The IUPAC name of 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one (CID 118636257) is 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one.
What is the SMILES notation for 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
The canonical SMILES for 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one is O=C1c2csc(n2)-c2ccnc(c2)OCCCCOCC2CCCN12.
What is the InChIKey of 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
The InChIKey is RGCKGBGHYFGKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18-15-12-25-17(20-15)13-5-6-19-16(10-13)24-9-2-1-8-23-11-14-4-3-7-21(14)18/h5-6,10,12,14H,1-4,7-9,11H2.
What are the key properties of 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one has a molecular weight of 359.45 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one is sourced from PubChem (CID 118636257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).