(4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate

C24H22BrNO4 — CID 2941629

IUPAC(4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc(Br)cc1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C24H22BrNO4/c25-17-8-10-18(11-9-17)30-24(29)19(12-14-4-2-1-3-5-14)26-22(27)20-15-6-7-16(13-15)21(20)23(26)28/h1-5,8-11,15-16,19-21H,6-7,12-13H2
InChIKeyLZWHZLYVMMOVQN-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.00
Rot. Bonds5

About (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate

(4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate (PubChem CID 2941629) has the molecular formula C24H22BrNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
PubChem CID2941629
Molecular FormulaC24H22BrNO4
Molecular Weight468.35 g/mol
Exact Mass467.07
IUPAC Name(4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc(Br)cc1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C24H22BrNO4/c25-17-8-10-18(11-9-17)30-24(29)19(12-14-4-2-1-3-5-14)26-22(27)20-15-6-7-16(13-15)21(20)23(26)28/h1-5,8-11,15-16,19-21H,6-7,12-13H2
InChIKeyLZWHZLYVMMOVQN-UHFFFAOYSA-N
XLogP4.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate with MolForge

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Related Compounds

2,3-dimethylphenyl (1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)acetate
CID 2937126
4-tert-butylphenyl (1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)acetate
CID 2940438
naphthalen-2-yl (1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)acetate
CID 2941789
4-bromophenyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)cyclohexanecarboxylate
CID 2951276
phenyl 2-(5,6-dibromo-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-4-methylpentanoate
CID 4574563
(4-Bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 55341076
naphthalen-2-yl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanoate
CID 2939542
4-bromophenyl (1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)acetate
CID 2940400
biphenyl-4-yl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanoate
CID 2940972
4-tert-butylphenyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanoate
CID 2941219
biphenyl-4-yl (1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)acetate
CID 2941246
biphenyl-2-yl (1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)acetate
CID 2941581

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
The IUPAC name of (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate (CID 2941629) is (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate.
What is the SMILES notation for (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
The canonical SMILES for (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate is O=C(Oc1ccc(Br)cc1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
The InChIKey is LZWHZLYVMMOVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO4/c25-17-8-10-18(11-9-17)30-24(29)19(12-14-4-2-1-3-5-14)26-22(27)20-15-6-7-16(13-15)21(20)23(26)28/h1-5,8-11,15-16,19-21H,6-7,12-13H2.
What are the key properties of (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
(4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate has a molecular weight of 468.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate is sourced from PubChem (CID 2941629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).