[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

C22H25Br2NO4 — CID 99725355

IUPAC[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
SMILESCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1
InChIInChI=1S/C22H25Br2NO4/c1-2-3-4-5-9-16(26)29-13-8-6-7-12(10-13)25-21(27)17-14-11-15(18(17)22(25)28)20(24)19(14)23/h6-8,10,14-15,17-20H,2-5,9,11H2,1H3/t14-,15+,17-,18-,19+,20+/m0/s1
InChIKeySEUJXQZYAGZBCZ-DISKZWMNSA-N
MW527.25 g/mol
LogP4.84
Rot. Bonds7

About [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

[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 (PubChem CID 99725355) has the molecular formula C22H25Br2NO4 and a molecular weight of 527.25 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID99725355
Molecular FormulaC22H25Br2NO4
Molecular Weight527.25 g/mol
Exact Mass525.02
IUPAC Name[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
SMILESCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1
InChIInChI=1S/C22H25Br2NO4/c1-2-3-4-5-9-16(26)29-13-8-6-7-12(10-13)25-21(27)17-14-11-15(18(17)22(25)28)20(24)19(14)23/h6-8,10,14-15,17-20H,2-5,9,11H2,1H3/t14-,15+,17-,18-,19+,20+/m0/s1
InChIKeySEUJXQZYAGZBCZ-DISKZWMNSA-N
XLogP4.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.25
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate with MolForge

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Related Compounds

[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
[4-[(1R,2R,6S,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate
CID 99725383
[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
CID 6566918
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate
CID 3119391
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
CID 124715668
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] octanoate
CID 124719415
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate
CID 3119390
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] hexanoate
CID 11881585
[3-[(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] heptanoate
CID 41168289
[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,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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1.
What is the InChIKey of [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?
The InChIKey is SEUJXQZYAGZBCZ-DISKZWMNSA-N. The full InChI is InChI=1S/C22H25Br2NO4/c1-2-3-4-5-9-16(26)29-13-8-6-7-12(10-13)25-21(27)17-14-11-15(18(17)22(25)28)20(24)19(14)23/h6-8,10,14-15,17-20H,2-5,9,11H2,1H3/t14-,15+,17-,18-,19+,20+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 527.25 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 99725355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).