(1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C14H13Br2N3O2 — CID 98152927

IUPAC(1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=c1n(Cc2ccccc2)c(=O)n2n1[C@@H]1C[C@H]2[C@@H](Br)[C@H]1Br
InChIInChI=1S/C14H13Br2N3O2/c15-11-9-6-10(12(11)16)19-14(21)17(13(20)18(9)19)7-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11+,12-
InChIKeyJNSLTQBHEOJKMD-IWDIQUIJSA-N
MW415.09 g/mol
LogP1.89
Rot. Bonds2

About (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98152927) has the molecular formula C14H13Br2N3O2 and a molecular weight of 415.09 g/mol. Its IUPAC name is (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98152927
Molecular FormulaC14H13Br2N3O2
Molecular Weight415.09 g/mol
Exact Mass412.94
IUPAC Name(1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=c1n(Cc2ccccc2)c(=O)n2n1[C@@H]1C[C@H]2[C@@H](Br)[C@H]1Br
InChIInChI=1S/C14H13Br2N3O2/c15-11-9-6-10(12(11)16)19-14(21)17(13(20)18(9)19)7-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11+,12-
InChIKeyJNSLTQBHEOJKMD-IWDIQUIJSA-N
XLogP1.89
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.09
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S,7R,8S,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129447940
(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457395
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
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CID 22507205
1,3-dibenzylphenanthro[9,10-d]imidazol-2-one
CID 11509882
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
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(1S,2S,6R,7S,8S,9R)-4-benzyl-8-bromo-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98068854
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
(10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 173190798
4-benzyl-2-naphthalen-1-yl-1,2,4-thiadiazolidine-3,5-dione
CID 11313622

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98152927) is (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=c1n(Cc2ccccc2)c(=O)n2n1[C@@H]1C[C@H]2[C@@H](Br)[C@H]1Br.
What is the InChIKey of (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JNSLTQBHEOJKMD-IWDIQUIJSA-N. The full InChI is InChI=1S/C14H13Br2N3O2/c15-11-9-6-10(12(11)16)19-14(21)17(13(20)18(9)19)7-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11+,12-.
What are the key properties of (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 415.09 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98152927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).