12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C17H22N4O4S — CID 166597871

IUPAC12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nnn(CC(=O)N4CCOCC4)c(=O)c23)CO1
InChIInChI=1S/C17H22N4O4S/c1-3-17(2)8-11-12(10-25-17)26-15-14(11)16(23)21(19-18-15)9-13(22)20-4-6-24-7-5-20/h3-10H2,1-2H3
InChIKeyVQCOZJXNHICJAK-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.95
Rot. Bonds3

About 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 166597871) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID166597871
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nnn(CC(=O)N4CCOCC4)c(=O)c23)CO1
InChIInChI=1S/C17H22N4O4S/c1-3-17(2)8-11-12(10-25-17)26-15-14(11)16(23)21(19-18-15)9-13(22)20-4-6-24-7-5-20/h3-10H2,1-2H3
InChIKeyVQCOZJXNHICJAK-UHFFFAOYSA-N
XLogP0.95
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 166597871) is 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC1(C)Cc2c(sc3nnn(CC(=O)N4CCOCC4)c(=O)c23)CO1.
What is the InChIKey of 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is VQCOZJXNHICJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-17(2)8-11-12(10-25-17)26-15-14(11)16(23)21(19-18-15)9-13(22)20-4-6-24-7-5-20/h3-10H2,1-2H3.
What are the key properties of 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 378.45 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 166597871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).