[2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate

C24H25FN2O5 — CID 124769592

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O
InChIInChI=1S/C24H25FN2O5/c1-11(2)21(24(31)32-10-18(28)26-13-5-3-12(25)4-6-13)27-22(29)19-14-7-8-15(17-9-16(14)17)20(19)23(27)30/h3-8,11,14-17,19-21H,9-10H2,1-2H3,(H,26,28)/t14-,15-,16-,17+,19+,20+,21+/m0/s1
InChIKeyIRNJOXDPFSPIHX-BQQNWIQDSA-N
MW440.47 g/mol
LogP2.39
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate

[2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate (PubChem CID 124769592) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate
PubChem CID124769592
Molecular FormulaC24H25FN2O5
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O
InChIInChI=1S/C24H25FN2O5/c1-11(2)21(24(31)32-10-18(28)26-13-5-3-12(25)4-6-13)27-22(29)19-14-7-8-15(17-9-16(14)17)20(19)23(27)30/h3-8,11,14-17,19-21H,9-10H2,1-2H3,(H,26,28)/t14-,15-,16-,17+,19+,20+,21+/m0/s1
InChIKeyIRNJOXDPFSPIHX-BQQNWIQDSA-N
XLogP2.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11937517
2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-fluorophenyl)propanamide
CID 3828495
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717066
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-[(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 124717065
[2-(4-methoxyphenyl)-2-oxoethyl] (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-methylbutanoate
CID 98277930
(2-anilino-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 98107247
(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-methylbutanoic acid
CID 99941926
[(2R)-1-oxo-1-phenylpropan-2-yl] (2S)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
CID 98183039
[(2S)-1-oxo-1-phenylpropan-2-yl] (2S)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
CID 98183037
(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]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 124721161
ethyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoyl]amino]benzoate
CID 124715115
propyl 4-[[(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]propanoyl]amino]benzoate
CID 98278793

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate (CID 124769592) is [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)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 [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate?
The InChIKey is IRNJOXDPFSPIHX-BQQNWIQDSA-N. The full InChI is InChI=1S/C24H25FN2O5/c1-11(2)21(24(31)32-10-18(28)26-13-5-3-12(25)4-6-13)27-22(29)19-14-7-8-15(17-9-16(14)17)20(19)23(27)30/h3-8,11,14-17,19-21H,9-10H2,1-2H3,(H,26,28)/t14-,15-,16-,17+,19+,20+,21+/m0/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate?
[2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate has a molecular weight of 440.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] (2R)-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-methylbutanoate is sourced from PubChem (CID 124769592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).