3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide

C20H18BrN3O — CID 162690833

IUPAC3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cccc(-c3cccc(Br)c3)c1)C2
InChIInChI=1S/C20H18BrN3O/c21-16-6-2-4-14(10-16)13-3-1-5-15(9-13)20(25)23-18-11-17-7-8-19(18)24(17)12-22/h1-6,9-10,17-19H,7-8,11H2,(H,23,25)/t17-,18+,19+/m0/s1
InChIKeyFSDQXJALKATKJY-IPMKNSEASA-N
MW396.29 g/mol
LogP3.93
Rot. Bonds3

About 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide

3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 162690833) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID162690833
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cccc(-c3cccc(Br)c3)c1)C2
InChIInChI=1S/C20H18BrN3O/c21-16-6-2-4-14(10-16)13-3-1-5-15(9-13)20(25)23-18-11-17-7-8-19(18)24(17)12-22/h1-6,9-10,17-19H,7-8,11H2,(H,23,25)/t17-,18+,19+/m0/s1
InChIKeyFSDQXJALKATKJY-IPMKNSEASA-N
XLogP3.93
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

Biphenyl-3-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 44394884
N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide
CID 127051343
N-(1-benzylpiperidin-4-yl)-3-bromobenzamide
CID 3759933
(3-Bromophenyl)(3-(tert-butyl)imidazolidin-1-yl)methanone (9)
CID 91970639
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide
CID 162676153
US10723742, Example 51
CID 135339533
US11572374, Example 1-59
CID 162690664
US11572374, Example 1-57
CID 162690732
US11572374, Example 11-2
CID 166027503
3-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride
CID 45259577
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone
CID 155557964
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide
CID 162658891

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide (CID 162690833) is 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cccc(-c3cccc(Br)c3)c1)C2.
What is the InChIKey of 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is FSDQXJALKATKJY-IPMKNSEASA-N. The full InChI is InChI=1S/C20H18BrN3O/c21-16-6-2-4-14(10-16)13-3-1-5-15(9-13)20(25)23-18-11-17-7-8-19(18)24(17)12-22/h1-6,9-10,17-19H,7-8,11H2,(H,23,25)/t17-,18+,19+/m0/s1.
What are the key properties of 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 396.29 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 162690833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).