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

C30H27Br2NO3 — CID 124714168

IUPAC(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)(c1ccccc1)c1ccc(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/C30H27Br2NO3/c1-30(2,17-6-4-3-5-7-17)18-8-12-20(13-9-18)36-21-14-10-19(11-15-21)33-28(34)24-22-16-23(25(24)29(33)35)27(32)26(22)31/h3-15,22-27H,16H2,1-2H3/t22-,23-,24-,25+,26-,27+/m1/s1
InChIKeyJLYYHAXYIRGYLC-KDXDQFODSA-N
MW609.36 g/mol
LogP7.09
Rot. Bonds5

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

(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124714168) has the molecular formula C30H27Br2NO3 and a molecular weight of 609.36 g/mol. Its IUPAC name is (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124714168
Molecular FormulaC30H27Br2NO3
Molecular Weight609.36 g/mol
Exact Mass607.04
IUPAC Name(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)(c1ccccc1)c1ccc(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/C30H27Br2NO3/c1-30(2,17-6-4-3-5-7-17)18-8-12-20(13-9-18)36-21-14-10-19(11-15-21)33-28(34)24-22-16-23(25(24)29(33)35)27(32)26(22)31/h3-15,22-27H,16H2,1-2H3/t22-,23-,24-,25+,26-,27+/m1/s1
InChIKeyJLYYHAXYIRGYLC-KDXDQFODSA-N
XLogP7.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.36
LogP ≤ 57.09
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,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124714168) is (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)(c1ccccc1)c1ccc(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 (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JLYYHAXYIRGYLC-KDXDQFODSA-N. The full InChI is InChI=1S/C30H27Br2NO3/c1-30(2,17-6-4-3-5-7-17)18-8-12-20(13-9-18)36-21-14-10-19(11-15-21)33-28(34)24-22-16-23(25(24)29(33)35)27(32)26(22)31/h3-15,22-27H,16H2,1-2H3/t22-,23-,24-,25+,26-,27+/m1/s1.
What are the key properties of (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 609.36 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124714168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).