(1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione

C17H17N3O2 — CID 98557329

IUPAC(1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
SMILESC[C@@]12[C@H]3[C@H]4C[C@@H]1[C@]2(C)[C@H]3n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C17H17N3O2/c1-16-11-8-10-12(16)13(17(11,16)2)20-15(22)18(14(21)19(10)20)9-6-4-3-5-7-9/h3-7,10-13H,8H2,1-2H3/t10-,11+,12+,13+,16+,17-/m1/s1
InChIKeyVVVRPJWAPAXQJQ-RMHJXYRFSA-N
MW295.34 g/mol
LogP1.57
Rot. Bonds1

About (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione

(1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione (PubChem CID 98557329) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione.

Molecular Properties

Compound Name(1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
PubChem CID98557329
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
SMILESC[C@@]12[C@H]3[C@H]4C[C@@H]1[C@]2(C)[C@H]3n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C17H17N3O2/c1-16-11-8-10-12(16)13(17(11,16)2)20-15(22)18(14(21)19(10)20)9-6-4-3-5-7-9/h3-7,10-13H,8H2,1-2H3/t10-,11+,12+,13+,16+,17-/m1/s1
InChIKeyVVVRPJWAPAXQJQ-RMHJXYRFSA-N
XLogP1.57
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione?
The IUPAC name of (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione (CID 98557329) is (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione.
What is the SMILES notation for (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione?
The canonical SMILES for (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione is C[C@@]12[C@H]3[C@H]4C[C@@H]1[C@]2(C)[C@H]3n1c(=O)n(-c2ccccc2)c(=O)n14.
What is the InChIKey of (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione?
The InChIKey is VVVRPJWAPAXQJQ-RMHJXYRFSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-16-11-8-10-12(16)13(17(11,16)2)20-15(22)18(14(21)19(10)20)9-6-4-3-5-7-9/h3-7,10-13H,8H2,1-2H3/t10-,11+,12+,13+,16+,17-/m1/s1.
What are the key properties of (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione?
(1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione has a molecular weight of 295.34 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione is sourced from PubChem (CID 98557329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).