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

C22H19Br2NO3 — CID 6567237

IUPAC(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H](Br)[C@H]5Br)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C22H19Br2NO3/c1-11-2-6-13(7-3-11)28-14-8-4-12(5-9-14)25-21(26)17-15-10-16(18(17)22(25)27)20(24)19(15)23/h2-9,15-20H,10H2,1H3/t15-,16+,17-,18-,19-,20+/m0/s1
InChIKeyKTXWRLRHUGGPSV-DWIKVQACSA-N
MW505.21 g/mol
LogP5.07
Rot. Bonds3

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

(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 6567237) has the molecular formula C22H19Br2NO3 and a molecular weight of 505.21 g/mol. Its IUPAC name is (1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID6567237
Molecular FormulaC22H19Br2NO3
Molecular Weight505.21 g/mol
Exact Mass502.97
IUPAC Name(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H](Br)[C@H]5Br)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C22H19Br2NO3/c1-11-2-6-13(7-3-11)28-14-8-4-12(5-9-14)25-21(26)17-15-10-16(18(17)22(25)27)20(24)19(15)23/h2-9,15-20H,10H2,1H3/t15-,16+,17-,18-,19-,20+/m0/s1
InChIKeyKTXWRLRHUGGPSV-DWIKVQACSA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.21
LogP ≤ 55.07
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 (1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 6567237) is (1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H](Br)[C@H]5Br)[C@@H]4C3=O)cc2)cc1.
What is the InChIKey of (1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KTXWRLRHUGGPSV-DWIKVQACSA-N. The full InChI is InChI=1S/C22H19Br2NO3/c1-11-2-6-13(7-3-11)28-14-8-4-12(5-9-14)25-21(26)17-15-10-16(18(17)22(25)27)20(24)19(15)23/h2-9,15-20H,10H2,1H3/t15-,16+,17-,18-,19-,20+/m0/s1.
What are the key properties of (1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 505.21 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 6567237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).