5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C15H15N3O2S — CID 704850

IUPAC5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCn1cnc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIInChI=1S/C15H15N3O2S/c1-15(2)5-10-8(6-20-15)4-9-11-12(21-13(9)17-10)14(19)18(3)7-16-11/h4,7H,5-6H2,1-3H3
InChIKeyDCSVLQNOSLDYFF-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.39
Rot. Bonds

About 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 704850) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID704850
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCn1cnc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIInChI=1S/C15H15N3O2S/c1-15(2)5-10-8(6-20-15)4-9-11-12(21-13(9)17-10)14(19)18(3)7-16-11/h4,7H,5-6H2,1-3H3
InChIKeyDCSVLQNOSLDYFF-UHFFFAOYSA-N
XLogP2.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one with MolForge

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Related Compounds

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ethyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 704850) is 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is Cn1cnc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O.
What is the InChIKey of 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is DCSVLQNOSLDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-15(2)5-10-8(6-20-15)4-9-11-12(21-13(9)17-10)14(19)18(3)7-16-11/h4,7H,5-6H2,1-3H3.
What are the key properties of 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 301.37 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,14-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 704850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).