[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate

C24H24FNO5 — CID 98185498

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H24FNO5/c25-17-7-3-13(4-8-17)19(27)12-31-24(30)14-5-9-18(10-6-14)26-22(28)20-15-1-2-16(11-15)21(20)23(26)29/h1-4,7-8,14-16,18,20-21H,5-6,9-12H2/t14?,15-,16-,18?,20+,21+/m0/s1
InChIKeyRGEOKAQTMSWIIU-ROMQECONSA-N
MW425.46 g/mol
LogP2.92
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (PubChem CID 98185498) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
PubChem CID98185498
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H24FNO5/c25-17-7-3-13(4-8-17)19(27)12-31-24(30)14-5-9-18(10-6-14)26-22(28)20-15-1-2-16(11-15)21(20)23(26)29/h1-4,7-8,14-16,18,20-21H,5-6,9-12H2/t14?,15-,16-,18?,20+,21+/m0/s1
InChIKeyRGEOKAQTMSWIIU-ROMQECONSA-N
XLogP2.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
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-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 6551405
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124723151
[2-(4-methylphenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate
CID 4680853
phenacyl 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 98183225
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate
CID 98278503
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124714935
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124716258
(4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98278968
(4-bromophenyl) 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 40931882
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124717520
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
CID 1217670
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 1216526

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (CID 98185498) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The InChIKey is RGEOKAQTMSWIIU-ROMQECONSA-N. The full InChI is InChI=1S/C24H24FNO5/c25-17-7-3-13(4-8-17)19(27)12-31-24(30)14-5-9-18(10-6-14)26-22(28)20-15-1-2-16(11-15)21(20)23(26)29/h1-4,7-8,14-16,18,20-21H,5-6,9-12H2/t14?,15-,16-,18?,20+,21+/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 98185498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).