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

C18H24Br2N2O3 — CID 98338532

IUPACN-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@H]2C1=O)C1CCCCC1
InChIInChI=1S/C18H24Br2N2O3/c1-21(9-5-3-2-4-6-9)12(23)8-22-17(24)13-10-7-11(14(13)18(22)25)16(20)15(10)19/h9-11,13-16H,2-8H2,1H3/t10-,11-,13-,14-,15-,16+/m1/s1
InChIKeyYJMSSGMPNZCKDR-WMLLRYHISA-N
MW476.21 g/mol
LogP2.56
Rot. Bonds3

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

N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide (PubChem CID 98338532) has the molecular formula C18H24Br2N2O3 and a molecular weight of 476.21 g/mol. Its IUPAC name is N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide
PubChem CID98338532
Molecular FormulaC18H24Br2N2O3
Molecular Weight476.21 g/mol
Exact Mass474.02
IUPAC NameN-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@H]2C1=O)C1CCCCC1
InChIInChI=1S/C18H24Br2N2O3/c1-21(9-5-3-2-4-6-9)12(23)8-22-17(24)13-10-7-11(14(13)18(22)25)16(20)15(10)19/h9-11,13-16H,2-8H2,1H3/t10-,11-,13-,14-,15-,16+/m1/s1
InChIKeyYJMSSGMPNZCKDR-WMLLRYHISA-N
XLogP2.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide (CID 98338532) is N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide is CN(C(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@H]2C1=O)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide?
The InChIKey is YJMSSGMPNZCKDR-WMLLRYHISA-N. The full InChI is InChI=1S/C18H24Br2N2O3/c1-21(9-5-3-2-4-6-9)12(23)8-22-17(24)13-10-7-11(14(13)18(22)25)16(20)15(10)19/h9-11,13-16H,2-8H2,1H3/t10-,11-,13-,14-,15-,16+/m1/s1.
What are the key properties of N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide?
N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide has a molecular weight of 476.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide is sourced from PubChem (CID 98338532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).