(1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide

C18H22BrNO2 — CID 6576836

IUPAC(1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCN(C(=O)[C@]12CC[C@@](C)(C(=O)[C@H]1Br)C2(C)C)c1ccccc1
InChIInChI=1S/C18H22BrNO2/c1-16(2)17(3)10-11-18(16,13(19)14(17)21)15(22)20(4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,17+,18+/m1/s1
InChIKeyFTAAUGWQDXBZLU-BVGQSLNGSA-N
MW364.28 g/mol
LogP3.81
Rot. Bonds2

About (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide

(1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6576836) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6576836
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Name(1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCN(C(=O)[C@]12CC[C@@](C)(C(=O)[C@H]1Br)C2(C)C)c1ccccc1
InChIInChI=1S/C18H22BrNO2/c1-16(2)17(3)10-11-18(16,13(19)14(17)21)15(22)20(4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,17+,18+/m1/s1
InChIKeyFTAAUGWQDXBZLU-BVGQSLNGSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide 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 (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide (CID 6576836) is (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide is CN(C(=O)[C@]12CC[C@@](C)(C(=O)[C@H]1Br)C2(C)C)c1ccccc1.
What is the InChIKey of (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is FTAAUGWQDXBZLU-BVGQSLNGSA-N. The full InChI is InChI=1S/C18H22BrNO2/c1-16(2)17(3)10-11-18(16,13(19)14(17)21)15(22)20(4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,17+,18+/m1/s1.
What are the key properties of (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide?
(1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 364.28 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6576836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).