[4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone

C21H22Br2N2O — CID 59954892

IUPAC[4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone
SMILES[3H]C(=O)N1CCC([C@@H]2c3ncc(Br)cc3CCc3cc(C)cc(Br)c32)CC1
InChIInChI=1S/C21H22Br2N2O/c1-13-8-15-2-3-16-10-17(22)11-24-21(16)20(19(15)18(23)9-13)14-4-6-25(12-26)7-5-14/h8-12,14,20H,2-7H2,1H3/t20-/m0/s1/i12T
InChIKeyQDGJFBZRININBM-PAKGBMJJSA-N
MW480.24 g/mol
LogP5.01
Rot. Bonds1

About [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone

[4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone (PubChem CID 59954892) has the molecular formula C21H22Br2N2O and a molecular weight of 480.24 g/mol. Its IUPAC name is [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone.

Molecular Properties

Compound Name[4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone
PubChem CID59954892
Molecular FormulaC21H22Br2N2O
Molecular Weight480.24 g/mol
Exact Mass478.02
IUPAC Name[4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone
SMILES[3H]C(=O)N1CCC([C@@H]2c3ncc(Br)cc3CCc3cc(C)cc(Br)c32)CC1
InChIInChI=1S/C21H22Br2N2O/c1-13-8-15-2-3-16-10-17(22)11-24-21(16)20(19(15)18(23)9-13)14-4-6-25(12-26)7-5-14/h8-12,14,20H,2-7H2,1H3/t20-/m0/s1/i12T
InChIKeyQDGJFBZRININBM-PAKGBMJJSA-N
XLogP5.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.24
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone?
The IUPAC name of [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone (CID 59954892) is [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone.
What is the SMILES notation for [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone?
The canonical SMILES for [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone is [3H]C(=O)N1CCC([C@@H]2c3ncc(Br)cc3CCc3cc(C)cc(Br)c32)CC1.
What is the InChIKey of [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone?
The InChIKey is QDGJFBZRININBM-PAKGBMJJSA-N. The full InChI is InChI=1S/C21H22Br2N2O/c1-13-8-15-2-3-16-10-17(22)11-24-21(16)20(19(15)18(23)9-13)14-4-6-25(12-26)7-5-14/h8-12,14,20H,2-7H2,1H3/t20-/m0/s1/i12T.
What are the key properties of [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone?
[4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone has a molecular weight of 480.24 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-tritiomethanone is sourced from PubChem (CID 59954892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).