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

C19H22Br2N2O2 — CID 124766482

IUPAC(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1
InChIInChI=1S/C19H22Br2N2O2/c1-3-22(4-2)10-5-7-11(8-6-10)23-18(24)14-12-9-13(15(14)19(23)25)17(21)16(12)20/h5-8,12-17H,3-4,9H2,1-2H3/t12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyCYLJMNPOJQPAMH-KWRZAIAESA-N
MW470.21 g/mol
LogP3.82
Rot. Bonds4

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

(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124766482) has the molecular formula C19H22Br2N2O2 and a molecular weight of 470.21 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124766482
Molecular FormulaC19H22Br2N2O2
Molecular Weight470.21 g/mol
Exact Mass468.00
IUPAC Name(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1
InChIInChI=1S/C19H22Br2N2O2/c1-3-22(4-2)10-5-7-11(8-6-10)23-18(24)14-12-9-13(15(14)19(23)25)17(21)16(12)20/h5-8,12-17H,3-4,9H2,1-2H3/t12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyCYLJMNPOJQPAMH-KWRZAIAESA-N
XLogP3.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.21
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98210816
(1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18313506
(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
(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124720405
(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
(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18390406
(1R,2S,6R,7S,8S,9R)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871625
(1R,2S,6S,7R,8S,9S)-4-(4-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98175804
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
4-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 6355702
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124766482) is (1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CCN(CC)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1.
What is the InChIKey of (1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is CYLJMNPOJQPAMH-KWRZAIAESA-N. The full InChI is InChI=1S/C19H22Br2N2O2/c1-3-22(4-2)10-5-7-11(8-6-10)23-18(24)14-12-9-13(15(14)19(23)25)17(21)16(12)20/h5-8,12-17H,3-4,9H2,1-2H3/t12-,13-,14-,15-,16-,17+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 470.21 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124766482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).