[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

C22H25Br2NO4 — CID 99725383

IUPAC[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
SMILESCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C22H25Br2NO4/c1-2-3-4-5-6-16(26)29-13-9-7-12(8-10-13)25-21(27)17-14-11-15(18(17)22(25)28)20(24)19(14)23/h7-10,14-15,17-20H,2-6,11H2,1H3/t14-,15-,17-,18+,19-,20-/m1/s1
InChIKeyGCIKBNPTOHPCSJ-BRGLROSXSA-N
MW527.25 g/mol
LogP4.84
Rot. Bonds7

About [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

[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 (PubChem CID 99725383) has the molecular formula C22H25Br2NO4 and a molecular weight of 527.25 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID99725383
Molecular FormulaC22H25Br2NO4
Molecular Weight527.25 g/mol
Exact Mass525.02
IUPAC Name[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
SMILESCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C22H25Br2NO4/c1-2-3-4-5-6-16(26)29-13-9-7-12(8-10-13)25-21(27)17-14-11-15(18(17)22(25)28)20(24)19(14)23/h7-10,14-15,17-20H,2-6,11H2,1H3/t14-,15-,17-,18+,19-,20-/m1/s1
InChIKeyGCIKBNPTOHPCSJ-BRGLROSXSA-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 [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1.
What is the InChIKey of [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?
The InChIKey is GCIKBNPTOHPCSJ-BRGLROSXSA-N. The full InChI is InChI=1S/C22H25Br2NO4/c1-2-3-4-5-6-16(26)29-13-9-7-12(8-10-13)25-21(27)17-14-11-15(18(17)22(25)28)20(24)19(14)23/h7-10,14-15,17-20H,2-6,11H2,1H3/t14-,15-,17-,18+,19-,20-/m1/s1.
What are the key properties of [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?
[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 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 [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 is sourced from PubChem (CID 99725383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).