N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide

C26H23ClN2O3 — CID 3536756

IUPACN-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
SMILESO=C(Nc1ccccc1Cl)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C26H23ClN2O3/c27-19-8-4-5-9-20(19)28-24(30)21(12-14-6-2-1-3-7-14)29-25(31)22-15-10-11-16(18-13-17(15)18)23(22)26(29)32/h1-11,15-18,21-23H,12-13H2,(H,28,30)
InChIKeyXSYDMVWXURZHAF-UHFFFAOYSA-N
MW446.93 g/mol
LogP3.94
Rot. Bonds5

About N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide

N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide (PubChem CID 3536756) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
PubChem CID3536756
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC NameN-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
SMILESO=C(Nc1ccccc1Cl)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C26H23ClN2O3/c27-19-8-4-5-9-20(19)28-24(30)21(12-14-6-2-1-3-7-14)29-25(31)22-15-10-11-16(18-13-17(15)18)23(22)26(29)32/h1-11,15-18,21-23H,12-13H2,(H,28,30)
InChIKeyXSYDMVWXURZHAF-UHFFFAOYSA-N
XLogP3.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
CID 3634045
(2S)-N-(2,4-dichlorophenyl)-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-phenylpropanamide
CID 124716987
(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]-N-(2-ethylphenyl)-3-phenylpropanamide
CID 98279751
(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]-N-(2-methylphenyl)-3-phenylpropanamide
CID 124724426
(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]-N,3-diphenylpropanamide
CID 98279607
(2S)-N-(4-chlorophenyl)-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-phenylpropanamide
CID 124716903
(2S)-N-(5-chloro-2-hydroxyphenyl)-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-phenylpropanamide
CID 98279877
N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanamide
CID 2925821
(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-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-phenylpropanamide
CID 98167231
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124713694
(2S)-N-(5-chloro-2-methoxyphenyl)-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-phenylpropanamide
CID 124713697
(2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide
CID 98279818

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide?
The IUPAC name of N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide (CID 3536756) is N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide is O=C(Nc1ccccc1Cl)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O.
What is the InChIKey of N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide?
The InChIKey is XSYDMVWXURZHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c27-19-8-4-5-9-20(19)28-24(30)21(12-14-6-2-1-3-7-14)29-25(31)22-15-10-11-16(18-13-17(15)18)23(22)26(29)32/h1-11,15-18,21-23H,12-13H2,(H,28,30).
What are the key properties of N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide?
N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide has a molecular weight of 446.93 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide is sourced from PubChem (CID 3536756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).