[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

C23H19Br2NO5 — CID 6567218

IUPAC[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
SMILESCOc1cccc(C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H](Br)[C@H]5Br)[C@@H]4C3=O)c2)c1
InChIInChI=1S/C23H19Br2NO5/c1-30-13-6-2-4-11(8-13)23(29)31-14-7-3-5-12(9-14)26-21(27)17-15-10-16(18(17)22(26)28)20(25)19(15)24/h2-9,15-20H,10H2,1H3/t15-,16+,17-,18-,19-,20+/m0/s1
InChIKeyCMNKQEALFWYTSZ-DWIKVQACSA-N
MW549.22 g/mol
LogP4.20
Rot. Bonds4

About [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

[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 (PubChem CID 6567218) has the molecular formula C23H19Br2NO5 and a molecular weight of 549.22 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6567218
Molecular FormulaC23H19Br2NO5
Molecular Weight549.22 g/mol
Exact Mass546.96
IUPAC Name[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
SMILESCOc1cccc(C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H](Br)[C@H]5Br)[C@@H]4C3=O)c2)c1
InChIInChI=1S/C23H19Br2NO5/c1-30-13-6-2-4-11(8-13)23(29)31-14-7-3-5-12(9-14)26-21(27)17-15-10-16(18(17)22(26)28)20(25)19(15)24/h2-9,15-20H,10H2,1H3/t15-,16+,17-,18-,19-,20+/m0/s1
InChIKeyCMNKQEALFWYTSZ-DWIKVQACSA-N
XLogP4.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.22
LogP ≤ 54.20
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'}

Analyze [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 with MolForge

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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-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 11882197
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
[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 3254061
[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-[(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
[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 3-methoxybenzoate
CID 23306505
(1R,2S,6S,7R,8S,9S)-4-(3-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173043
[4-[(15R,19R)-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] 3-methoxybenzoate
CID 1216714
(3-methylphenyl) 3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98279378
[3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 98279349

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cccc(C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H](Br)[C@H]5Br)[C@@H]4C3=O)c2)c1.
What is the InChIKey of [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?
The InChIKey is CMNKQEALFWYTSZ-DWIKVQACSA-N. The full InChI is InChI=1S/C23H19Br2NO5/c1-30-13-6-2-4-11(8-13)23(29)31-14-7-3-5-12(9-14)26-21(27)17-15-10-16(18(17)22(26)28)20(25)19(15)24/h2-9,15-20H,10H2,1H3/t15-,16+,17-,18-,19-,20+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 549.22 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6567218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).