(1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione

C17H18N2O4S — CID 10831437

IUPAC(1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione
SMILESCCS[C@]12O[C@](C)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)N(C)C2=O
InChIInChI=1S/C17H18N2O4S/c1-4-24-17-12-11(16(2,23-17)18(3)15(17)22)13(20)19(14(12)21)10-8-6-5-7-9-10/h5-9,11-12H,4H2,1-3H3/t11-,12+,16+,17+/m0/s1
InChIKeyHEQASVCEFVKUTO-JQHQGBHXSA-N
MW346.41 g/mol
LogP1.46
Rot. Bonds3

About (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione

(1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione (PubChem CID 10831437) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione
PubChem CID10831437
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione
SMILESCCS[C@]12O[C@](C)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)N(C)C2=O
InChIInChI=1S/C17H18N2O4S/c1-4-24-17-12-11(16(2,23-17)18(3)15(17)22)13(20)19(14(12)21)10-8-6-5-7-9-10/h5-9,11-12H,4H2,1-3H3/t11-,12+,16+,17+/m0/s1
InChIKeyHEQASVCEFVKUTO-JQHQGBHXSA-N
XLogP1.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione 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 (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione?
The IUPAC name of (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione (CID 10831437) is (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione.
What is the SMILES notation for (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione?
The canonical SMILES for (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione is CCS[C@]12O[C@](C)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)N(C)C2=O.
What is the InChIKey of (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione?
The InChIKey is HEQASVCEFVKUTO-JQHQGBHXSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-4-24-17-12-11(16(2,23-17)18(3)15(17)22)13(20)19(14(12)21)10-8-6-5-7-9-10/h5-9,11-12H,4H2,1-3H3/t11-,12+,16+,17+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione?
(1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione has a molecular weight of 346.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione is sourced from PubChem (CID 10831437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).