5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one

C15H16N4O2S — CID 947543

IUPAC5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one
SMILESCc1nn2c(C)nc3sc4c(c3c2nc1=O)CC(C)(C)OC4
InChIInChI=1S/C15H16N4O2S/c1-7-13(20)17-12-11-9-5-15(3,4)21-6-10(9)22-14(11)16-8(2)19(12)18-7/h5-6H2,1-4H3
InChIKeySYTWYNKRIFMCMW-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.17
Rot. Bonds

About 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one

5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one (PubChem CID 947543) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one.

Molecular Properties

Compound Name5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one
PubChem CID947543
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one
SMILESCc1nn2c(C)nc3sc4c(c3c2nc1=O)CC(C)(C)OC4
InChIInChI=1S/C15H16N4O2S/c1-7-13(20)17-12-11-9-5-15(3,4)21-6-10(9)22-14(11)16-8(2)19(12)18-7/h5-6H2,1-4H3
InChIKeySYTWYNKRIFMCMW-UHFFFAOYSA-N
XLogP2.17
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one?
The IUPAC name of 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one (CID 947543) is 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one.
What is the SMILES notation for 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one?
The canonical SMILES for 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one is Cc1nn2c(C)nc3sc4c(c3c2nc1=O)CC(C)(C)OC4.
What is the InChIKey of 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one?
The InChIKey is SYTWYNKRIFMCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-7-13(20)17-12-11-9-5-15(3,4)21-6-10(9)22-14(11)16-8(2)19(12)18-7/h5-6H2,1-4H3.
What are the key properties of 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one?
5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one has a molecular weight of 316.39 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,15,15-tetramethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one is sourced from PubChem (CID 947543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).