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

C22H21NO5 — CID 2941298

IUPAC(2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESCC(=O)c1ccccc1OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C22H21NO5/c1-11(24)12-4-2-3-5-17(12)28-18(25)8-9-23-21(26)19-13-6-7-14(16-10-15(13)16)20(19)22(23)27/h2-7,13-16,19-20H,8-10H2,1H3
InChIKeyBTBBTBLGIFDWMW-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.24
Rot. Bonds5

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

(2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (PubChem CID 2941298) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.

Molecular Properties

Compound Name(2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
PubChem CID2941298
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESCC(=O)c1ccccc1OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C22H21NO5/c1-11(24)12-4-2-3-5-17(12)28-18(25)8-9-23-21(26)19-13-6-7-14(16-10-15(13)16)20(19)22(23)27/h2-7,13-16,19-20H,8-10H2,1H3
InChIKeyBTBBTBLGIFDWMW-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The IUPAC name of (2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (CID 2941298) is (2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.
What is the SMILES notation for (2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The canonical SMILES for (2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is CC(=O)c1ccccc1OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O.
What is the InChIKey of (2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The InChIKey is BTBBTBLGIFDWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-11(24)12-4-2-3-5-17(12)28-18(25)8-9-23-21(26)19-13-6-7-14(16-10-15(13)16)20(19)22(23)27/h2-7,13-16,19-20H,8-10H2,1H3.
What are the key properties of (2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
(2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate has a molecular weight of 379.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is sourced from PubChem (CID 2941298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).