(2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione

C18H20N2O4 — CID 134864016

IUPAC(2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
SMILESCN1C(=O)[C@@H]2C3C(=O)OC[C@H](c4ccccc4)N3C(C)(C)[C@@H]2C1=O
InChIInChI=1S/C18H20N2O4/c1-18(2)13-12(15(21)19(3)16(13)22)14-17(23)24-9-11(20(14)18)10-7-5-4-6-8-10/h4-8,11-14H,9H2,1-3H3/t11-,12+,13+,14?/m1/s1
InChIKeyYLKFJFZZXHMXSS-PYXFJAETSA-N
MW328.37 g/mol
LogP0.98
Rot. Bonds1

About (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione

(2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione (PubChem CID 134864016) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione.

Molecular Properties

Compound Name(2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
PubChem CID134864016
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
SMILESCN1C(=O)[C@@H]2C3C(=O)OC[C@H](c4ccccc4)N3C(C)(C)[C@@H]2C1=O
InChIInChI=1S/C18H20N2O4/c1-18(2)13-12(15(21)19(3)16(13)22)14-17(23)24-9-11(20(14)18)10-7-5-4-6-8-10/h4-8,11-14H,9H2,1-3H3/t11-,12+,13+,14?/m1/s1
InChIKeyYLKFJFZZXHMXSS-PYXFJAETSA-N
XLogP0.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
The IUPAC name of (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione (CID 134864016) is (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione.
What is the SMILES notation for (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
The canonical SMILES for (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione is CN1C(=O)[C@@H]2C3C(=O)OC[C@H](c4ccccc4)N3C(C)(C)[C@@H]2C1=O.
What is the InChIKey of (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
The InChIKey is YLKFJFZZXHMXSS-PYXFJAETSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2)13-12(15(21)19(3)16(13)22)14-17(23)24-9-11(20(14)18)10-7-5-4-6-8-10/h4-8,11-14H,9H2,1-3H3/t11-,12+,13+,14?/m1/s1.
What are the key properties of (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
(2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione has a molecular weight of 328.37 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione is sourced from PubChem (CID 134864016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).