(2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate

C21H19NO5 — CID 100807424

IUPAC(2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
SMILESCC(=O)c1ccccc1OC(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C21H19NO5/c1-10(23)11-4-2-3-5-16(11)27-17(24)9-22-20(25)18-12-6-7-13(15-8-14(12)15)19(18)21(22)26/h2-7,12-15,18-19H,8-9H2,1H3/t12-,13-,14-,15+,18+,19-/m1/s1
InChIKeyLHGJBCACLIKDFZ-IZXHFZDPSA-N
MW365.39 g/mol
LogP1.85
Rot. Bonds4

About (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate

(2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (PubChem CID 100807424) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate.

Molecular Properties

Compound Name(2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
PubChem CID100807424
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
SMILESCC(=O)c1ccccc1OC(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C21H19NO5/c1-10(23)11-4-2-3-5-16(11)27-17(24)9-22-20(25)18-12-6-7-13(15-8-14(12)15)19(18)21(22)26/h2-7,12-15,18-19H,8-9H2,1H3/t12-,13-,14-,15+,18+,19-/m1/s1
InChIKeyLHGJBCACLIKDFZ-IZXHFZDPSA-N
XLogP1.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate with MolForge

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Related Compounds

(2-acetylphenyl) 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124712719
(2-acetylphenyl) 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98135715
phenyl 2-[2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124763054
phenyl 2-[2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124763052
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613
methyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2925250
(2-acetylphenyl) 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124715624
(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 3333203
(2,3-dimethylphenyl) 3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124628625
methyl 4-[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124715640
2-[(1R,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxyphenyl)acetamide
CID 50904210
[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124721032

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The IUPAC name of (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (CID 100807424) is (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate.
What is the SMILES notation for (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The canonical SMILES for (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is CC(=O)c1ccccc1OC(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2C1=O.
What is the InChIKey of (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The InChIKey is LHGJBCACLIKDFZ-IZXHFZDPSA-N. The full InChI is InChI=1S/C21H19NO5/c1-10(23)11-4-2-3-5-16(11)27-17(24)9-22-20(25)18-12-6-7-13(15-8-14(12)15)19(18)21(22)26/h2-7,12-15,18-19H,8-9H2,1H3/t12-,13-,14-,15+,18+,19-/m1/s1.
What are the key properties of (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
(2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate has a molecular weight of 365.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is sourced from PubChem (CID 100807424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).