1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione

C15H15N3O3S — CID 34244779

IUPAC1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione
SMILESCC1(C)Cc2c(sc3ncnc(N4C(=O)CCC4=O)c23)CO1
InChIInChI=1S/C15H15N3O3S/c1-15(2)5-8-9(6-21-15)22-14-12(8)13(16-7-17-14)18-10(19)3-4-11(18)20/h7H,3-6H2,1-2H3
InChIKeyRBCAITUPLUQPKS-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.20
Rot. Bonds1

About 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione

1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione (PubChem CID 34244779) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione
PubChem CID34244779
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione
SMILESCC1(C)Cc2c(sc3ncnc(N4C(=O)CCC4=O)c23)CO1
InChIInChI=1S/C15H15N3O3S/c1-15(2)5-8-9(6-21-15)22-14-12(8)13(16-7-17-14)18-10(19)3-4-11(18)20/h7H,3-6H2,1-2H3
InChIKeyRBCAITUPLUQPKS-UHFFFAOYSA-N
XLogP2.20
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 949069
7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-one
CID 35715101
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
(E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid
CID 2039787
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)imidazolidin-4-one
CID 75401513
14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 5306536
4-amino-12,12-dimethyl-5-(2-phenylethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1260609
methyl 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 3344346
2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 7458262
14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 948088
5-hydrazinyl-12,12-dimethyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4517374
12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 943539

Frequently Asked Questions

What is the IUPAC name of 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione (CID 34244779) is 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione is CC1(C)Cc2c(sc3ncnc(N4C(=O)CCC4=O)c23)CO1.
What is the InChIKey of 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione?
The InChIKey is RBCAITUPLUQPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-15(2)5-8-9(6-21-15)22-14-12(8)13(16-7-17-14)18-10(19)3-4-11(18)20/h7H,3-6H2,1-2H3.
What are the key properties of 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione?
1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione has a molecular weight of 317.37 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 34244779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).