(1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione

C17H15F3N2O2 — CID 11267680

IUPAC(1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione
SMILESCN1C(=O)N(C)[C@@H]2[C@H]3C=C[C@H](c4ccccc43)[C@]2(C(F)(F)F)C1=O
InChIInChI=1S/C17H15F3N2O2/c1-21-13-11-7-8-12(10-6-4-3-5-9(10)11)16(13,17(18,19)20)14(23)22(2)15(21)24/h3-8,11-13H,1-2H3/t11-,12+,13+,16+/m0/s1
InChIKeyIAKIULNVXDMVBW-VPWBDBDCSA-N
MW336.31 g/mol
LogP2.88
Rot. Bonds

About (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione

(1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione (PubChem CID 11267680) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione.

Molecular Properties

Compound Name(1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione
PubChem CID11267680
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name(1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione
SMILESCN1C(=O)N(C)[C@@H]2[C@H]3C=C[C@H](c4ccccc43)[C@]2(C(F)(F)F)C1=O
InChIInChI=1S/C17H15F3N2O2/c1-21-13-11-7-8-12(10-6-4-3-5-9(10)11)16(13,17(18,19)20)14(23)22(2)15(21)24/h3-8,11-13H,1-2H3/t11-,12+,13+,16+/m0/s1
InChIKeyIAKIULNVXDMVBW-VPWBDBDCSA-N
XLogP2.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione?
The IUPAC name of (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione (CID 11267680) is (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione.
What is the SMILES notation for (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione?
The canonical SMILES for (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione is CN1C(=O)N(C)[C@@H]2[C@H]3C=C[C@H](c4ccccc43)[C@]2(C(F)(F)F)C1=O.
What is the InChIKey of (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione?
The InChIKey is IAKIULNVXDMVBW-VPWBDBDCSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-21-13-11-7-8-12(10-6-4-3-5-9(10)11)16(13,17(18,19)20)14(23)22(2)15(21)24/h3-8,11-13H,1-2H3/t11-,12+,13+,16+/m0/s1.
What are the key properties of (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione?
(1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione has a molecular weight of 336.31 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8R)-3,5-dimethyl-7-(trifluoromethyl)-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione is sourced from PubChem (CID 11267680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).