(2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one

C13H19Br2N3O4S — CID 10648148

IUPAC(2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCN1CCN(C(=O)[C@H]2N3C(=O)C(Br)(Br)[C@H]3S(=O)(=O)C2(C)C)CC1
InChIInChI=1S/C13H19Br2N3O4S/c1-12(2)8(9(19)17-6-4-16(3)5-7-17)18-10(20)13(14,15)11(18)23(12,21)22/h8,11H,4-7H2,1-3H3/t8-,11-/m1/s1
InChIKeyCGONJAFVQJOFRM-LDYMZIIASA-N
MW473.19 g/mol
LogP-0.01
Rot. Bonds1

About (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one

(2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 10648148) has the molecular formula C13H19Br2N3O4S and a molecular weight of 473.19 g/mol. Its IUPAC name is (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID10648148
Molecular FormulaC13H19Br2N3O4S
Molecular Weight473.19 g/mol
Exact Mass470.95
IUPAC Name(2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCN1CCN(C(=O)[C@H]2N3C(=O)C(Br)(Br)[C@H]3S(=O)(=O)C2(C)C)CC1
InChIInChI=1S/C13H19Br2N3O4S/c1-12(2)8(9(19)17-6-4-16(3)5-7-17)18-10(20)13(14,15)11(18)23(12,21)22/h8,11H,4-7H2,1-3H3/t8-,11-/m1/s1
InChIKeyCGONJAFVQJOFRM-LDYMZIIASA-N
XLogP-0.01
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one with MolForge

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Related Compounds

(2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 10710452

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 10648148) is (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one is CN1CCN(C(=O)[C@H]2N3C(=O)C(Br)(Br)[C@H]3S(=O)(=O)C2(C)C)CC1.
What is the InChIKey of (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is CGONJAFVQJOFRM-LDYMZIIASA-N. The full InChI is InChI=1S/C13H19Br2N3O4S/c1-12(2)8(9(19)17-6-4-16(3)5-7-17)18-10(20)13(14,15)11(18)23(12,21)22/h8,11H,4-7H2,1-3H3/t8-,11-/m1/s1.
What are the key properties of (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
(2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 473.19 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-6,6-dibromo-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 10648148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).