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

C26H22BrNO4 — CID 99863849

IUPAC(4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
SMILESO=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C26H22BrNO4/c27-15-6-8-16(9-7-15)32-26(31)21(12-14-4-2-1-3-5-14)28-24(29)22-17-10-11-18(20-13-19(17)20)23(22)25(28)30/h1-11,17-23H,12-13H2/t17-,18-,19-,20+,21+,22+,23-/m1/s1
InChIKeyLHRMFJZPFVEABP-PXZFESRASA-N
MW492.37 g/mol
LogP4.02
Rot. Bonds5

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

(4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (PubChem CID 99863849) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is (4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name(4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
PubChem CID99863849
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name(4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
SMILESO=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C26H22BrNO4/c27-15-6-8-16(9-7-15)32-26(31)21(12-14-4-2-1-3-5-14)28-24(29)22-17-10-11-18(20-13-19(17)20)23(22)25(28)30/h1-11,17-23H,12-13H2/t17-,18-,19-,20+,21+,22+,23-/m1/s1
InChIKeyLHRMFJZPFVEABP-PXZFESRASA-N
XLogP4.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.02
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'}

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

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Related Compounds

(4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124720811
(4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124720813
(4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98089415
(4-butoxyphenyl) (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98278248
(3-acetylphenyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98183244
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoic acid
CID 99941949
phenacyl (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136331
(4-bromophenyl) (2R)-2-[(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 124714206
(4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 23197969
(2,3-dimethylphenyl) (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124718041
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136235
(2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124713777

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?
The IUPAC name of (4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (CID 99863849) is (4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.
What is the SMILES notation for (4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?
The canonical SMILES for (4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is O=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=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 (4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?
The InChIKey is LHRMFJZPFVEABP-PXZFESRASA-N. The full InChI is InChI=1S/C26H22BrNO4/c27-15-6-8-16(9-7-15)32-26(31)21(12-14-4-2-1-3-5-14)28-24(29)22-17-10-11-18(20-13-19(17)20)23(22)25(28)30/h1-11,17-23H,12-13H2/t17-,18-,19-,20+,21+,22+,23-/m1/s1.
What are the key properties of (4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?
(4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate has a molecular weight of 492.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 99863849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).