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

C15H14Br2N2O2 — CID 124718293

IUPAC(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)n1
InChIInChI=1S/C15H14Br2N2O2/c1-6-3-2-4-9(18-6)19-14(20)10-7-5-8(11(10)15(19)21)13(17)12(7)16/h2-4,7-8,10-13H,5H2,1H3/t7-,8-,10-,11+,12+,13+/m1/s1
InChIKeyBFBQOWQCOPVYPS-PIQGMWHKSA-N
MW414.10 g/mol
LogP2.67
Rot. Bonds1

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

(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124718293) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124718293
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)n1
InChIInChI=1S/C15H14Br2N2O2/c1-6-3-2-4-9(18-6)19-14(20)10-7-5-8(11(10)15(19)21)13(17)12(7)16/h2-4,7-8,10-13H,5H2,1H3/t7-,8-,10-,11+,12+,13+/m1/s1
InChIKeyBFBQOWQCOPVYPS-PIQGMWHKSA-N
XLogP2.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124718293) is (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)n1.
What is the InChIKey of (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is BFBQOWQCOPVYPS-PIQGMWHKSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c1-6-3-2-4-9(18-6)19-14(20)10-7-5-8(11(10)15(19)21)13(17)12(7)16/h2-4,7-8,10-13H,5H2,1H3/t7-,8-,10-,11+,12+,13+/m1/s1.
What are the key properties of (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 414.10 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124718293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).