12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride

C14H20ClN3O2S — CID 6602738

IUPAC12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
SMILESCCC1(C)Cc2c(sc3nc(NC)n(C)c(=O)c23)CO1.Cl
InChIInChI=1S/C14H19N3O2S.ClH/c1-5-14(2)6-8-9(7-19-14)20-11-10(8)12(18)17(4)13(15-3)16-11;/h5-7H2,1-4H3,(H,15,16);1H
InChIKeyHMMOBZRDUHDGBR-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.70
Rot. Bonds2

About 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride

12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride (PubChem CID 6602738) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride.

Molecular Properties

Compound Name12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
PubChem CID6602738
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
SMILESCCC1(C)Cc2c(sc3nc(NC)n(C)c(=O)c23)CO1.Cl
InChIInChI=1S/C14H19N3O2S.ClH/c1-5-14(2)6-8-9(7-19-14)20-11-10(8)12(18)17(4)13(15-3)16-11;/h5-7H2,1-4H3,(H,15,16);1H
InChIKeyHMMOBZRDUHDGBR-UHFFFAOYSA-N
XLogP2.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
The IUPAC name of 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride (CID 6602738) is 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride.
What is the SMILES notation for 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
The canonical SMILES for 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride is CCC1(C)Cc2c(sc3nc(NC)n(C)c(=O)c23)CO1.Cl.
What is the InChIKey of 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
The InChIKey is HMMOBZRDUHDGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S.ClH/c1-5-14(2)6-8-9(7-19-14)20-11-10(8)12(18)17(4)13(15-3)16-11;/h5-7H2,1-4H3,(H,15,16);1H.
What are the key properties of 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride has a molecular weight of 329.85 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride is sourced from PubChem (CID 6602738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).