(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate

C22H21NO5 — CID 3293172

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
SMILESCC(OC(=O)CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C22H21NO5/c1-11(20(25)12-5-3-2-4-6-12)28-17(24)10-23-21(26)18-13-7-8-14(16-9-15(13)16)19(18)22(23)27/h2-8,11,13-16,18-19H,9-10H2,1H3
InChIKeyJHOBKPSSCGRTAN-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.85
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate

(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate (PubChem CID 3293172) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
PubChem CID3293172
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
SMILESCC(OC(=O)CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C22H21NO5/c1-11(20(25)12-5-3-2-4-6-12)28-17(24)10-23-21(26)18-13-7-8-14(16-9-15(13)16)19(18)22(23)27/h2-8,11,13-16,18-19H,9-10H2,1H3
InChIKeyJHOBKPSSCGRTAN-UHFFFAOYSA-N
XLogP1.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate (CID 3293172) is (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate is CC(OC(=O)CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
The InChIKey is JHOBKPSSCGRTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-11(20(25)12-5-3-2-4-6-12)28-17(24)10-23-21(26)18-13-7-8-14(16-9-15(13)16)19(18)22(23)27/h2-8,11,13-16,18-19H,9-10H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate has a molecular weight of 379.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate is sourced from PubChem (CID 3293172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).