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

C15H12Br2ClNO3 — CID 100807755

IUPAC(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C15H12Br2ClNO3/c16-12-6-4-7(13(12)17)11-10(6)14(21)19(15(11)22)8-3-5(18)1-2-9(8)20/h1-3,6-7,10-13,20H,4H2/t6-,7+,10-,11-,12+,13+/m0/s1
InChIKeyWAWCTFUYYXJESV-DUEABSLXSA-N
MW449.53 g/mol
LogP3.33
Rot. Bonds1

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

(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 100807755) has the molecular formula C15H12Br2ClNO3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID100807755
Molecular FormulaC15H12Br2ClNO3
Molecular Weight449.53 g/mol
Exact Mass446.89
IUPAC Name(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C15H12Br2ClNO3/c16-12-6-4-7(13(12)17)11-10(6)14(21)19(15(11)22)8-3-5(18)1-2-9(8)20/h1-3,6-7,10-13,20H,4H2/t6-,7+,10-,11-,12+,13+/m0/s1
InChIKeyWAWCTFUYYXJESV-DUEABSLXSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
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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Related Compounds

(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277851
(1S,2R,6S,7S,8R,10R)-4-(5-chloro-2-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715224
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98136328
(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807758
(1S,2S,6S,7S)-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98106931
(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1217273
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119772
8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3115520
1-(5-chloro-2-hydroxyphenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 20727648
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129377529
(1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11913740
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98455634

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 100807755) is (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1cc(Cl)ccc1O.
What is the InChIKey of (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is WAWCTFUYYXJESV-DUEABSLXSA-N. The full InChI is InChI=1S/C15H12Br2ClNO3/c16-12-6-4-7(13(12)17)11-10(6)14(21)19(15(11)22)8-3-5(18)1-2-9(8)20/h1-3,6-7,10-13,20H,4H2/t6-,7+,10-,11-,12+,13+/m0/s1.
What are the key properties of (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 449.53 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 100807755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).