10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 138968898

IUPAC10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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=C1C2C(F)=CC(n3c(=O)n(-c4ccccc4)c(=O)n32)C1(B1OC(C)(C)C(C)(C)O1)C1CCCCC1
InChIInChI=1S/C27H33BFN3O4/c1-17-22-20(29)16-21(31-23(33)30(24(34)32(22)31)19-14-10-7-11-15-19)27(17,18-12-8-6-9-13-18)28-35-25(2,3)26(4,5)36-28/h7,10-11,14-16,18,21-22H,1,6,8-9,12-13H2,2-5H3
InChIKeyOYKHJJHJXIDNDW-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.73
Rot. Bonds3

About 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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

10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 138968898) has the molecular formula C27H33BFN3O4 and a molecular weight of 493.39 g/mol. Its IUPAC name is 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 Name10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 CID138968898
Molecular FormulaC27H33BFN3O4
Molecular Weight493.39 g/mol
Exact Mass493.25
IUPAC Name10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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=C1C2C(F)=CC(n3c(=O)n(-c4ccccc4)c(=O)n32)C1(B1OC(C)(C)C(C)(C)O1)C1CCCCC1
InChIInChI=1S/C27H33BFN3O4/c1-17-22-20(29)16-21(31-23(33)30(24(34)32(22)31)19-14-10-7-11-15-19)27(17,18-12-8-6-9-13-18)28-35-25(2,3)26(4,5)36-28/h7,10-11,14-16,18,21-22H,1,6,8-9,12-13H2,2-5H3
InChIKeyOYKHJJHJXIDNDW-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
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'}

Analyze 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 138968898) is 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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=C1C2C(F)=CC(n3c(=O)n(-c4ccccc4)c(=O)n32)C1(B1OC(C)(C)C(C)(C)O1)C1CCCCC1.
What is the InChIKey of 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 OYKHJJHJXIDNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BFN3O4/c1-17-22-20(29)16-21(31-23(33)30(24(34)32(22)31)19-14-10-7-11-15-19)27(17,18-12-8-6-9-13-18)28-35-25(2,3)26(4,5)36-28/h7,10-11,14-16,18,21-22H,1,6,8-9,12-13H2,2-5H3.
What are the key properties of 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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?
10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohexyl-8-fluoro-11-methylidene-4-phenyl-10-(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 138968898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).