(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

C19H20Br2N2O3 — CID 124717571

IUPAC(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C19H20Br2N2O3/c1-9(17(24)22-8-10-5-3-2-4-6-10)23-18(25)13-11-7-12(14(13)19(23)26)16(21)15(11)20/h2-6,9,11-16H,7-8H2,1H3,(H,22,24)/t9-,11-,12-,13-,14+,15+,16+/m1/s1
InChIKeyXWGMBEHPGIAUQF-WKCORYFBSA-N
MW484.19 g/mol
LogP2.47
Rot. Bonds4

About (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (PubChem CID 124717571) has the molecular formula C19H20Br2N2O3 and a molecular weight of 484.19 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
PubChem CID124717571
Molecular FormulaC19H20Br2N2O3
Molecular Weight484.19 g/mol
Exact Mass481.98
IUPAC Name(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C19H20Br2N2O3/c1-9(17(24)22-8-10-5-3-2-4-6-10)23-18(25)13-11-7-12(14(13)19(23)26)16(21)15(11)20/h2-6,9,11-16H,7-8H2,1H3,(H,22,24)/t9-,11-,12-,13-,14+,15+,16+/m1/s1
InChIKeyXWGMBEHPGIAUQF-WKCORYFBSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.19
LogP ≤ 52.47
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'}

Analyze (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The IUPAC name of (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (CID 124717571) is (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The canonical SMILES for (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is C[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O.
What is the InChIKey of (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The InChIKey is XWGMBEHPGIAUQF-WKCORYFBSA-N. The full InChI is InChI=1S/C19H20Br2N2O3/c1-9(17(24)22-8-10-5-3-2-4-6-10)23-18(25)13-11-7-12(14(13)19(23)26)16(21)15(11)20/h2-6,9,11-16H,7-8H2,1H3,(H,22,24)/t9-,11-,12-,13-,14+,15+,16+/m1/s1.
What are the key properties of (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide has a molecular weight of 484.19 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is sourced from PubChem (CID 124717571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).