N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

C18H18BrClN2O3 — CID 41039104

IUPACN-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C18H18BrClN2O3/c19-12-4-3-11(8-13(12)20)21-14(23)5-6-22-17(24)15-9-1-2-10(7-9)16(15)18(22)25/h3-4,8-10,15-16H,1-2,5-7H2,(H,21,23)/t9-,10+,15-,16-/m0/s1
InChIKeyIGLCNLLYBLZOHH-UIHHKEIPSA-N
MW425.71 g/mol
LogP3.46
Rot. Bonds4

About N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (PubChem CID 41039104) has the molecular formula C18H18BrClN2O3 and a molecular weight of 425.71 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
PubChem CID41039104
Molecular FormulaC18H18BrClN2O3
Molecular Weight425.71 g/mol
Exact Mass424.02
IUPAC NameN-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C18H18BrClN2O3/c19-12-4-3-11(8-13(12)20)21-14(23)5-6-22-17(24)15-9-1-2-10(7-9)16(15)18(22)25/h3-4,8-10,15-16H,1-2,5-7H2,(H,21,23)/t9-,10+,15-,16-/m0/s1
InChIKeyIGLCNLLYBLZOHH-UIHHKEIPSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98232761
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 2200288
N-(2,4-dichlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 18153921
N-(2,4-dichlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11892046
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
CID 21456066
(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 7029722
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide
CID 18554798
N-(2,3-dichlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98214323
N-(3-chloro-4-methylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98592136
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide
CID 98138865
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (CID 41039104) is N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is O=C(CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The InChIKey is IGLCNLLYBLZOHH-UIHHKEIPSA-N. The full InChI is InChI=1S/C18H18BrClN2O3/c19-12-4-3-11(8-13(12)20)21-14(23)5-6-22-17(24)15-9-1-2-10(7-9)16(15)18(22)25/h3-4,8-10,15-16H,1-2,5-7H2,(H,21,23)/t9-,10+,15-,16-/m0/s1.
What are the key properties of N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide has a molecular weight of 425.71 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is sourced from PubChem (CID 41039104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).