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

C18H22N4O2S — CID 118636317

IUPAC13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one
SMILESO=C1c2csc(n2)-c2ccnc(c2)NCCCCOCC2CCCN12
InChIInChI=1S/C18H22N4O2S/c23-18-15-12-25-17(21-15)13-5-7-20-16(10-13)19-6-1-2-9-24-11-14-4-3-8-22(14)18/h5,7,10,12,14H,1-4,6,8-9,11H2,(H,19,20)
InChIKeyKDUMEOVTJOAHNR-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.03
Rot. Bonds

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

13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one (PubChem CID 118636317) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one.

Molecular Properties

Compound Name13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one
PubChem CID118636317
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one
SMILESO=C1c2csc(n2)-c2ccnc(c2)NCCCCOCC2CCCN12
InChIInChI=1S/C18H22N4O2S/c23-18-15-12-25-17(21-15)13-5-7-20-16(10-13)19-6-1-2-9-24-11-14-4-3-8-22(14)18/h5,7,10,12,14H,1-4,6,8-9,11H2,(H,19,20)
InChIKeyKDUMEOVTJOAHNR-UHFFFAOYSA-N
XLogP3.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
The IUPAC name of 13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one (CID 118636317) is 13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[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-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
The canonical SMILES for 13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one is O=C1c2csc(n2)-c2ccnc(c2)NCCCCOCC2CCCN12.
What is the InChIKey of 13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
The InChIKey is KDUMEOVTJOAHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-18-15-12-25-17(21-15)13-5-7-20-16(10-13)19-6-1-2-9-24-11-14-4-3-8-22(14)18/h5,7,10,12,14H,1-4,6,8-9,11H2,(H,19,20).
What are the key properties of 13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one has a molecular weight of 358.47 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one is sourced from PubChem (CID 118636317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).