2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

C20H28BrNO4 — CID 98588244

IUPAC2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)c(Br)c(OC)c1OC
InChIInChI=1S/C20H28BrNO4/c1-19(2)11-7-8-20(3,10-11)18(19)22-17(23)12-9-13(24-4)15(25-5)16(26-6)14(12)21/h9,11,18H,7-8,10H2,1-6H3,(H,22,23)/t11-,18-,20-/m1/s1
InChIKeyFKZQNFAWKLNSDW-ZUNHGIIWSA-N
MW426.35 g/mol
LogP4.42
Rot. Bonds5

About 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 98588244) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID98588244
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Name2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)c(Br)c(OC)c1OC
InChIInChI=1S/C20H28BrNO4/c1-19(2)11-7-8-20(3,10-11)18(19)22-17(23)12-9-13(24-4)15(25-5)16(26-6)14(12)21/h9,11,18H,7-8,10H2,1-6H3,(H,22,23)/t11-,18-,20-/m1/s1
InChIKeyFKZQNFAWKLNSDW-ZUNHGIIWSA-N
XLogP4.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 98588244) is 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is COc1cc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)c(Br)c(OC)c1OC.
What is the InChIKey of 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is FKZQNFAWKLNSDW-ZUNHGIIWSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-19(2)11-7-8-20(3,10-11)18(19)22-17(23)12-9-13(24-4)15(25-5)16(26-6)14(12)21/h9,11,18H,7-8,10H2,1-6H3,(H,22,23)/t11-,18-,20-/m1/s1.
What are the key properties of 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 426.35 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 98588244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).