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

C20H18Cl2N2O3 — CID 124718463

IUPACN-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H18Cl2N2O3/c21-13-2-1-3-14(18(13)22)23-15(25)6-7-24-19(26)16-9-4-5-10(12-8-11(9)12)17(16)20(24)27/h1-5,9-12,16-17H,6-8H2,(H,23,25)/t9-,10-,11-,12+,16-,17+/m0/s1
InChIKeyCBYWWZVJZQFXED-NRULLWLTSA-N
MW405.28 g/mol
LogP3.38
Rot. Bonds4

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

N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide (PubChem CID 124718463) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
PubChem CID124718463
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC NameN-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H18Cl2N2O3/c21-13-2-1-3-14(18(13)22)23-15(25)6-7-24-19(26)16-9-4-5-10(12-8-11(9)12)17(16)20(24)27/h1-5,9-12,16-17H,6-8H2,(H,23,25)/t9-,10-,11-,12+,16-,17+/m0/s1
InChIKeyCBYWWZVJZQFXED-NRULLWLTSA-N
XLogP3.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.38
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-chlorophenyl)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124724001
N-(3-chloro-2-methylphenyl)-3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124717147
N-(3-chloro-2-methylphenyl)-3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279586
N-(2,3-dichlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98214323
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124716938
N-(4-bromo-2-chlorophenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98087017
N-(3-chlorophenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanamide
CID 3603188
N-(2-chlorophenyl)-2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98260579
3-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxyphenyl)propanamide
CID 98330413
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 23197985
N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279797
(2R)-N-(2,3-dichlorophenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124717786

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
The IUPAC name of N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide (CID 124718463) is N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide is O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
The InChIKey is CBYWWZVJZQFXED-NRULLWLTSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c21-13-2-1-3-14(18(13)22)23-15(25)6-7-24-19(26)16-9-4-5-10(12-8-11(9)12)17(16)20(24)27/h1-5,9-12,16-17H,6-8H2,(H,23,25)/t9-,10-,11-,12+,16-,17+/m0/s1.
What are the key properties of N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide has a molecular weight of 405.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide is sourced from PubChem (CID 124718463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).