(1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C28H33Br2FN2O — CID 157174337

IUPAC(1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(CBr)[C@@H]2CC[C@@]1(C)C(=O)C2.CC1(CBr)[C@@H]2CC[C@@]1(C)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C18H18BrFN2.C10H15BrO/c1-17-8-7-13(18(17,2)10-19)12-9-15(21-22-16(12)17)11-5-3-4-6-14(11)20;1-9-4-3-7(5-8(9)12)10(9,2)6-11/h3-6,9,13H,7-8,10H2,1-2H3;7H,3-6H2,1-2H3/t13-,17+,18?;7-,9+,10?/m11/s1
InChIKeyANVHLBYUAYDWQY-QLILLZFJSA-N
MW592.39 g/mol
LogP7.61
Rot. Bonds3

About (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 157174337) has the molecular formula C28H33Br2FN2O and a molecular weight of 592.39 g/mol. Its IUPAC name is (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID157174337
Molecular FormulaC28H33Br2FN2O
Molecular Weight592.39 g/mol
Exact Mass590.09
IUPAC Name(1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(CBr)[C@@H]2CC[C@@]1(C)C(=O)C2.CC1(CBr)[C@@H]2CC[C@@]1(C)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C18H18BrFN2.C10H15BrO/c1-17-8-7-13(18(17,2)10-19)12-9-15(21-22-16(12)17)11-5-3-4-6-14(11)20;1-9-4-3-7(5-8(9)12)10(9,2)6-11/h3-6,9,13H,7-8,10H2,1-2H3;7H,3-6H2,1-2H3/t13-,17+,18?;7-,9+,10?/m11/s1
InChIKeyANVHLBYUAYDWQY-QLILLZFJSA-N
XLogP7.61
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.39
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Related Compounds

2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile
CID 118044743
(1S,8S)-5-(2-fluorophenyl)-1-(2-methoxyethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044682
(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 118044731
N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid
CID 123526075
(8S)-5-(2-fluorophenyl)-11,11-dimethyl-N-(2-methylpropyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 134545770
(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129418603
(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane
CID 158271041
5-(2-fluorophenyl)-11,11-dimethyl-1-[(3-methylpyrazol-1-yl)methyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 123339954
(1R,4R,7R)-7-(diphenylphosphanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 102062769
(1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98107561
methyl (8R,10R)-5-(2-fluorophenyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylate
CID 118044848
3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline
CID 123747469

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 157174337) is (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(CBr)[C@@H]2CC[C@@]1(C)C(=O)C2.CC1(CBr)[C@@H]2CC[C@@]1(C)c1nnc(-c3ccccc3F)cc12.
What is the InChIKey of (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is ANVHLBYUAYDWQY-QLILLZFJSA-N. The full InChI is InChI=1S/C18H18BrFN2.C10H15BrO/c1-17-8-7-13(18(17,2)10-19)12-9-15(21-22-16(12)17)11-5-3-4-6-14(11)20;1-9-4-3-7(5-8(9)12)10(9,2)6-11/h3-6,9,13H,7-8,10H2,1-2H3;7H,3-6H2,1-2H3/t13-,17+,18?;7-,9+,10?/m11/s1.
What are the key properties of (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 592.39 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 157174337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).