11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C27H33BFN3O4 — CID 138968897

IUPAC11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC=C1C(B2OC(C)(C)C(C)(C)O2)(C2CCCCC2)C2C=CC1(F)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C27H33BFN3O4/c1-18-26(29)17-16-21(31-22(33)30(23(34)32(26)31)20-14-10-7-11-15-20)27(18,19-12-8-6-9-13-19)28-35-24(2,3)25(4,5)36-28/h7,10-11,14-17,19,21H,1,6,8-9,12-13H2,2-5H3
InChIKeyWDVKAGPBQZPZFI-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.52
Rot. Bonds3

About 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 138968897) has the molecular formula C27H33BFN3O4 and a molecular weight of 493.39 g/mol. Its IUPAC name is 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID138968897
Molecular FormulaC27H33BFN3O4
Molecular Weight493.39 g/mol
Exact Mass493.25
IUPAC Name11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC=C1C(B2OC(C)(C)C(C)(C)O2)(C2CCCCC2)C2C=CC1(F)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C27H33BFN3O4/c1-18-26(29)17-16-21(31-22(33)30(23(34)32(26)31)20-14-10-7-11-15-20)27(18,19-12-8-6-9-13-19)28-35-24(2,3)25(4,5)36-28/h7,10-11,14-17,19,21H,1,6,8-9,12-13H2,2-5H3
InChIKeyWDVKAGPBQZPZFI-UHFFFAOYSA-N
XLogP4.52
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 138968897) is 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is C=C1C(B2OC(C)(C)C(C)(C)O2)(C2CCCCC2)C2C=CC1(F)n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is WDVKAGPBQZPZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BFN3O4/c1-18-26(29)17-16-21(31-22(33)30(23(34)32(26)31)20-14-10-7-11-15-20)27(18,19-12-8-6-9-13-19)28-35-24(2,3)25(4,5)36-28/h7,10-11,14-17,19,21H,1,6,8-9,12-13H2,2-5H3.
What are the key properties of 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 493.39 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexyl-1-fluoro-10-methylidene-4-phenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 138968897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).