1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone

C13H15BrN2O — CID 71759460

IUPAC1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2N[C@H](C1)C2c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O/c1-8(17)16-6-11-13(12(7-16)15-11)9-2-4-10(14)5-3-9/h2-5,11-13,15H,6-7H2,1H3/t11-,12+,13?
InChIKeyOUPHXPCPANZICJ-FUNVUKJBSA-N
MW295.18 g/mol
LogP1.74
Rot. Bonds1

About 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone

1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (PubChem CID 71759460) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
PubChem CID71759460
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2N[C@H](C1)C2c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O/c1-8(17)16-6-11-13(12(7-16)15-11)9-2-4-10(14)5-3-9/h2-5,11-13,15H,6-7H2,1H3/t11-,12+,13?
InChIKeyOUPHXPCPANZICJ-FUNVUKJBSA-N
XLogP1.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone with MolForge

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Related Compounds

3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194191
(6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71729925
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
cis-(1S,2R)-2-(4-bromophenyl)-N-ethoxycyclopropane-1-carboxamide
CID 94811517
cis-(1R,2S)-2-(4-bromophenyl)-N-methylcyclopropane-1-carboxamide
CID 129348369
[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 51893754
1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone
CID 71733619
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
tert-butyl 4-(4-bromophenyl)-3-hydroxy-5-(hydroxymethyl)piperidine-1-carboxylate
CID 86604434
ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate
CID 161012593
[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 66796086
1-[4-[1-(4-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 31782032

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (CID 71759460) is 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone is CC(=O)N1C[C@@H]2N[C@H](C1)C2c1ccc(Br)cc1.
What is the InChIKey of 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The InChIKey is OUPHXPCPANZICJ-FUNVUKJBSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-8(17)16-6-11-13(12(7-16)15-11)9-2-4-10(14)5-3-9/h2-5,11-13,15H,6-7H2,1H3/t11-,12+,13?.
What are the key properties of 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone has a molecular weight of 295.18 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone is sourced from PubChem (CID 71759460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).