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

C19H17NO4 — CID 3669849

IUPAC[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C19H17NO4/c1-9(21)24-15-5-3-2-4-14(15)20-18(22)16-10-6-7-11(13-8-12(10)13)17(16)19(20)23/h2-7,10-13,16-17H,8H2,1H3
InChIKeyVPZWUWQRTGEOKA-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.17
Rot. Bonds2

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

[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate (PubChem CID 3669849) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate
PubChem CID3669849
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C19H17NO4/c1-9(21)24-15-5-3-2-4-14(15)20-18(22)16-10-6-7-11(13-8-12(10)13)17(16)19(20)23/h2-7,10-13,16-17H,8H2,1H3
InChIKeyVPZWUWQRTGEOKA-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate?
The IUPAC name of [2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate (CID 3669849) is [2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate.
What is the SMILES notation for [2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate?
The canonical SMILES for [2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate is CC(=O)Oc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O.
What is the InChIKey of [2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate?
The InChIKey is VPZWUWQRTGEOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-9(21)24-15-5-3-2-4-14(15)20-18(22)16-10-6-7-11(13-8-12(10)13)17(16)19(20)23/h2-7,10-13,16-17H,8H2,1H3.
What are the key properties of [2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate?
[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate has a molecular weight of 323.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate is sourced from PubChem (CID 3669849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).