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

C27H21N3O4 — CID 98370970

IUPAC(4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Oc1ccc(-c2cnc3ccccc3n2)cc1
InChIInChI=1S/C27H21N3O4/c31-23(13-30-26(32)24-16-9-10-17(19-11-18(16)19)25(24)27(30)33)34-15-7-5-14(6-8-15)22-12-28-20-3-1-2-4-21(20)29-22/h1-10,12,16-19,24-25H,11,13H2/t16-,17-,18-,19-,24-,25+/m1/s1
InChIKeyZSUCWJHXLSEOGC-WLACMGFZSA-N
MW451.48 g/mol
LogP3.26
Rot. Bonds4

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

(4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (PubChem CID 98370970) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is (4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate.

Molecular Properties

Compound Name(4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
PubChem CID98370970
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name(4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Oc1ccc(-c2cnc3ccccc3n2)cc1
InChIInChI=1S/C27H21N3O4/c31-23(13-30-26(32)24-16-9-10-17(19-11-18(16)19)25(24)27(30)33)34-15-7-5-14(6-8-15)22-12-28-20-3-1-2-4-21(20)29-22/h1-10,12,16-19,24-25H,11,13H2/t16-,17-,18-,19-,24-,25+/m1/s1
InChIKeyZSUCWJHXLSEOGC-WLACMGFZSA-N
XLogP3.26
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The IUPAC name of (4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (CID 98370970) is (4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,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 (4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The canonical SMILES for (4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Oc1ccc(-c2cnc3ccccc3n2)cc1.
What is the InChIKey of (4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The InChIKey is ZSUCWJHXLSEOGC-WLACMGFZSA-N. The full InChI is InChI=1S/C27H21N3O4/c31-23(13-30-26(32)24-16-9-10-17(19-11-18(16)19)25(24)27(30)33)34-15-7-5-14(6-8-15)22-12-28-20-3-1-2-4-21(20)29-22/h1-10,12,16-19,24-25H,11,13H2/t16-,17-,18-,19-,24-,25+/m1/s1.
What are the key properties of (4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
(4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate has a molecular weight of 451.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is sourced from PubChem (CID 98370970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).