6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one

C13H13N3O2S — CID 23967006

IUPAC6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one
SMILESCC1(C)Cc2nc3c(cc2CO1)sc1[nH]c(=O)[nH]c13
InChIInChI=1S/C13H13N3O2S/c1-13(2)4-7-6(5-18-13)3-8-9(14-7)10-11(19-8)16-12(17)15-10/h3H,4-5H2,1-2H3,(H2,15,16,17)
InChIKeyHCYQAKPDRONEGS-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.32
Rot. Bonds

About 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one

6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one (PubChem CID 23967006) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one.

Molecular Properties

Compound Name6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one
PubChem CID23967006
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one
SMILESCC1(C)Cc2nc3c(cc2CO1)sc1[nH]c(=O)[nH]c13
InChIInChI=1S/C13H13N3O2S/c1-13(2)4-7-6(5-18-13)3-8-9(14-7)10-11(19-8)16-12(17)15-10/h3H,4-5H2,1-2H3,(H2,15,16,17)
InChIKeyHCYQAKPDRONEGS-UHFFFAOYSA-N
XLogP2.32
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one with MolForge

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Related Compounds

7,7-dimethyl-1,3,6,9-tetrahydro-2H,7H-imidazo[4',5':4,5]thieno[2,3-b]pyrano[3,4-e]pyridin-2-one
CID 814983
8,8-dimethyl-7,8-dihydro-1H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine-2,4(3H,10H)-dithione
CID 912221
4,4,15-Trimethyl-8-phenyl-5-oxa-11-thia-9,13,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-one
CID 24106501

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one?
The IUPAC name of 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one (CID 23967006) is 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one.
What is the SMILES notation for 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one?
The canonical SMILES for 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one is CC1(C)Cc2nc3c(cc2CO1)sc1[nH]c(=O)[nH]c13.
What is the InChIKey of 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one?
The InChIKey is HCYQAKPDRONEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-13(2)4-7-6(5-18-13)3-8-9(14-7)10-11(19-8)16-12(17)15-10/h3H,4-5H2,1-2H3,(H2,15,16,17).
What are the key properties of 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one?
6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one has a molecular weight of 275.33 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-oxa-16-thia-9,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one is sourced from PubChem (CID 23967006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).