13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C13H12N2O3S — CID 645208

IUPAC13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOCc1cc(C)nc2sc3c(=O)oc(C)nc3c12
InChIInChI=1S/C13H12N2O3S/c1-6-4-8(5-17-3)9-10-11(19-12(9)14-6)13(16)18-7(2)15-10/h4H,5H2,1-3H3
InChIKeySXJKTOXHZOOLDU-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.56
Rot. Bonds2

About 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 645208) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID645208
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOCc1cc(C)nc2sc3c(=O)oc(C)nc3c12
InChIInChI=1S/C13H12N2O3S/c1-6-4-8(5-17-3)9-10-11(19-12(9)14-6)13(16)18-7(2)15-10/h4H,5H2,1-3H3
InChIKeySXJKTOXHZOOLDU-UHFFFAOYSA-N
XLogP2.56
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 645208) is 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COCc1cc(C)nc2sc3c(=O)oc(C)nc3c12.
What is the InChIKey of 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is SXJKTOXHZOOLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-6-4-8(5-17-3)9-10-11(19-12(9)14-6)13(16)18-7(2)15-10/h4H,5H2,1-3H3.
What are the key properties of 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 276.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(methoxymethyl)-4,11-dimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 645208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).