(4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

C43H55BFNO10 — CID 131749702

IUPAC(4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CCC2(C)OC3CC4CC(C4(C)C)C3(C)O2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C43H55BFNO10/c1-39(2)26-19-30(39)42(6)32(21-26)53-41(5,55-42)17-16-35(47)46-34(44-54-33-22-27-20-31(40(27,3)4)43(33,7)56-44)18-25-10-9-11-29(36(25)50-8)38(49)52-23-51-37(48)24-12-14-28(45)15-13-24/h9-15,26-27,30-34H,16-23H2,1-8H3,(H,46,47)
InChIKeyHOGIJBWQFQPQOL-UHFFFAOYSA-N
MW775.72 g/mol
LogP6.84
Rot. Bonds12

About (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

(4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 131749702) has the molecular formula C43H55BFNO10 and a molecular weight of 775.72 g/mol. Its IUPAC name is (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.

Molecular Properties

Compound Name(4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
PubChem CID131749702
Molecular FormulaC43H55BFNO10
Molecular Weight775.72 g/mol
Exact Mass775.39
IUPAC Name(4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CCC2(C)OC3CC4CC(C4(C)C)C3(C)O2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C43H55BFNO10/c1-39(2)26-19-30(39)42(6)32(21-26)53-41(5,55-42)17-16-35(47)46-34(44-54-33-22-27-20-31(40(27,3)4)43(33,7)56-44)18-25-10-9-11-29(36(25)50-8)38(49)52-23-51-37(48)24-12-14-28(45)15-13-24/h9-15,26-27,30-34H,16-23H2,1-8H3,(H,46,47)
InChIKeyHOGIJBWQFQPQOL-UHFFFAOYSA-N
XLogP6.84
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.72
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate 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 (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The IUPAC name of (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 131749702) is (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.
What is the SMILES notation for (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The canonical SMILES for (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is COc1c(CC(NC(=O)CCC2(C)OC3CC4CC(C4(C)C)C3(C)O2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OCOC(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The InChIKey is HOGIJBWQFQPQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55BFNO10/c1-39(2)26-19-30(39)42(6)32(21-26)53-41(5,55-42)17-16-35(47)46-34(44-54-33-22-27-20-31(40(27,3)4)43(33,7)56-44)18-25-10-9-11-29(36(25)50-8)38(49)52-23-51-37(48)24-12-14-28(45)15-13-24/h9-15,26-27,30-34H,16-23H2,1-8H3,(H,46,47).
What are the key properties of (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
(4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate has a molecular weight of 775.72 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorobenzoyl)oxymethyl 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is sourced from PubChem (CID 131749702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).