(1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione

C18H22N2O3 — CID 59968357

IUPAC(1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
SMILESC[C@H]1CN[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3O[C@@]2(C)C1
InChIInChI=1S/C18H22N2O3/c1-11-8-18(2)15(19-9-11)13-14(23-18)17(22)20(16(13)21)10-12-6-4-3-5-7-12/h3-7,11,13-15,19H,8-10H2,1-2H3/t11-,13+,14+,15+,18+/m1/s1
InChIKeyMBPCMOHEJIWALY-ACDVHTNFSA-N
MW314.38 g/mol
LogP1.33
Rot. Bonds2

About (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione

(1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione (PubChem CID 59968357) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
PubChem CID59968357
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
SMILESC[C@H]1CN[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3O[C@@]2(C)C1
InChIInChI=1S/C18H22N2O3/c1-11-8-18(2)15(19-9-11)13-14(23-18)17(22)20(16(13)21)10-12-6-4-3-5-7-12/h3-7,11,13-15,19H,8-10H2,1-2H3/t11-,13+,14+,15+,18+/m1/s1
InChIKeyMBPCMOHEJIWALY-ACDVHTNFSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
The IUPAC name of (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione (CID 59968357) is (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
The canonical SMILES for (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione is C[C@H]1CN[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3O[C@@]2(C)C1.
What is the InChIKey of (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
The InChIKey is MBPCMOHEJIWALY-ACDVHTNFSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-8-18(2)15(19-9-11)13-14(23-18)17(22)20(16(13)21)10-12-6-4-3-5-7-12/h3-7,11,13-15,19H,8-10H2,1-2H3/t11-,13+,14+,15+,18+/m1/s1.
What are the key properties of (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
(1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione has a molecular weight of 314.38 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione is sourced from PubChem (CID 59968357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).