[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate

C24H21Br2NO5 — CID 3254061

IUPAC[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2cccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)c2)cc1
InChIInChI=1S/C24H21Br2NO5/c1-31-14-7-5-12(6-8-14)9-18(28)32-15-4-2-3-13(10-15)27-23(29)19-16-11-17(20(19)24(27)30)22(26)21(16)25/h2-8,10,16-17,19-22H,9,11H2,1H3
InChIKeyNIGDBIJAGNIUSQ-UHFFFAOYSA-N
MW563.24 g/mol
LogP4.13
Rot. Bonds5

About [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate

[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate (PubChem CID 3254061) has the molecular formula C24H21Br2NO5 and a molecular weight of 563.24 g/mol. Its IUPAC name is [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate
PubChem CID3254061
Molecular FormulaC24H21Br2NO5
Molecular Weight563.24 g/mol
Exact Mass560.98
IUPAC Name[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2cccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)c2)cc1
InChIInChI=1S/C24H21Br2NO5/c1-31-14-7-5-12(6-8-14)9-18(28)32-15-4-2-3-13(10-15)27-23(29)19-16-11-17(20(19)24(27)30)22(26)21(16)25/h2-8,10,16-17,19-22H,9,11H2,1H3
InChIKeyNIGDBIJAGNIUSQ-UHFFFAOYSA-N
XLogP4.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.24
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 124712931
[3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 6567218
[3-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate
CID 99725355
[3-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] octanoate
CID 124718246
(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18390406
(1R,2S,6R,7S,8S,9R)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871625
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6566802
[3-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 124776206
[3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 98339218
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate
CID 4559755
methyl 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124772175
[3-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 124715634

Frequently Asked Questions

What is the IUPAC name of [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate (CID 3254061) is [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2cccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)c2)cc1.
What is the InChIKey of [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is NIGDBIJAGNIUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2NO5/c1-31-14-7-5-12(6-8-14)9-18(28)32-15-4-2-3-13(10-15)27-23(29)19-16-11-17(20(19)24(27)30)22(26)21(16)25/h2-8,10,16-17,19-22H,9,11H2,1H3.
What are the key properties of [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate?
[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 563.24 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 3254061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).