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

C22H19BrN2O3 — CID 2178720

IUPACN-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C22H19BrN2O3/c23-15-6-8-16(9-7-15)24-20(26)14-2-1-3-17(11-14)25-21(27)18-12-4-5-13(10-12)19(18)22(25)28/h1-3,6-9,11-13,18-19H,4-5,10H2,(H,24,26)/t12-,13+,18+,19-
InChIKeyARBNYEJGGHGLPK-FUOYASODSA-N
MW439.31 g/mol
LogP4.24
Rot. Bonds3

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

N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (PubChem CID 2178720) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
PubChem CID2178720
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC NameN-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C22H19BrN2O3/c23-15-6-8-16(9-7-15)24-20(26)14-2-1-3-17(11-14)25-21(27)18-12-4-5-13(10-12)19(18)22(25)28/h1-3,6-9,11-13,18-19H,4-5,10H2,(H,24,26)/t12-,13+,18+,19-
InChIKeyARBNYEJGGHGLPK-FUOYASODSA-N
XLogP4.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.24
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

3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 18555111
N-(4-chlorophenyl)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 18555013
N-(4-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98258158
N-(4-chlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11902714
N-(3,4-dimethylphenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947140
N-(4-bromophenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 5183650
3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
CID 11892579
3-[[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
CID 124767384
(4-bromophenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2919069
N-(3-chloro-2-methylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 7031748
N-(3-chloro-2-methylphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124724218
3-[(1S,2R,6R,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 98164622

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The IUPAC name of N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (CID 2178720) is N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The canonical SMILES for N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1.
What is the InChIKey of N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The InChIKey is ARBNYEJGGHGLPK-FUOYASODSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c23-15-6-8-16(9-7-15)24-20(26)14-2-1-3-17(11-14)25-21(27)18-12-4-5-13(10-12)19(18)22(25)28/h1-3,6-9,11-13,18-19H,4-5,10H2,(H,24,26)/t12-,13+,18+,19-.
What are the key properties of N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide has a molecular weight of 439.31 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is sourced from PubChem (CID 2178720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).