2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol

C20H22Br2N2O2 — CID 176729920

IUPAC2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol
SMILESOc1c(Br)cccc1[C@H]1N[C@H]2CCCC[C@@H]2N[C@@H]1c1cccc(Br)c1O
InChIInChI=1S/C20H22Br2N2O2/c21-13-7-3-5-11(19(13)25)17-18(12-6-4-8-14(22)20(12)26)24-16-10-2-1-9-15(16)23-17/h3-8,15-18,23-26H,1-2,9-10H2/t15-,16-,17+,18+/m0/s1
InChIKeyCPYPZKVGVZTOMN-WNRNVDISSA-N
MW482.22 g/mol
LogP4.91
Rot. Bonds2

About 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol

2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol (PubChem CID 176729920) has the molecular formula C20H22Br2N2O2 and a molecular weight of 482.22 g/mol. Its IUPAC name is 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol.

Molecular Properties

Compound Name2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol
PubChem CID176729920
Molecular FormulaC20H22Br2N2O2
Molecular Weight482.22 g/mol
Exact Mass480.00
IUPAC Name2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol
SMILESOc1c(Br)cccc1[C@H]1N[C@H]2CCCC[C@@H]2N[C@@H]1c1cccc(Br)c1O
InChIInChI=1S/C20H22Br2N2O2/c21-13-7-3-5-11(19(13)25)17-18(12-6-4-8-14(22)20(12)26)24-16-10-2-1-9-15(16)23-17/h3-8,15-18,23-26H,1-2,9-10H2/t15-,16-,17+,18+/m0/s1
InChIKeyCPYPZKVGVZTOMN-WNRNVDISSA-N
XLogP4.91
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.22
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol?
The IUPAC name of 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol (CID 176729920) is 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol.
What is the SMILES notation for 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol?
The canonical SMILES for 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol is Oc1c(Br)cccc1[C@H]1N[C@H]2CCCC[C@@H]2N[C@@H]1c1cccc(Br)c1O.
What is the InChIKey of 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol?
The InChIKey is CPYPZKVGVZTOMN-WNRNVDISSA-N. The full InChI is InChI=1S/C20H22Br2N2O2/c21-13-7-3-5-11(19(13)25)17-18(12-6-4-8-14(22)20(12)26)24-16-10-2-1-9-15(16)23-17/h3-8,15-18,23-26H,1-2,9-10H2/t15-,16-,17+,18+/m0/s1.
What are the key properties of 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol?
2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol has a molecular weight of 482.22 g/mol, XLogP of 4.91, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4aS,8aS)-3-(3-bromo-2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-bromophenol is sourced from PubChem (CID 176729920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).