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

C24H18Cl2N2O3 — CID 98284526

IUPACN-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H18Cl2N2O3/c25-12-3-8-19(18(26)9-12)27-22(29)11-1-4-13(5-2-11)28-23(30)20-14-6-7-15(17-10-16(14)17)21(20)24(28)31/h1-9,14-17,20-21H,10H2,(H,27,29)/t14-,15+,16-,17-,20+,21+/m1/s1
InChIKeyCDEKWQCTNKVVHW-LDJCDLSFSA-N
MW453.33 g/mol
LogP4.80
Rot. Bonds3

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

N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (PubChem CID 98284526) has the molecular formula C24H18Cl2N2O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
PubChem CID98284526
Molecular FormulaC24H18Cl2N2O3
Molecular Weight453.33 g/mol
Exact Mass452.07
IUPAC NameN-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H18Cl2N2O3/c25-12-3-8-19(18(26)9-12)27-22(29)11-1-4-13(5-2-11)28-23(30)20-14-6-7-15(17-10-16(14)17)21(20)24(28)31/h1-9,14-17,20-21H,10H2,(H,27,29)/t14-,15+,16-,17-,20+,21+/m1/s1
InChIKeyCDEKWQCTNKVVHW-LDJCDLSFSA-N
XLogP4.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.80
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)-4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124712826
N-(4-chloro-2-hydroxyphenyl)-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124719885
N-(3,4-dichlorophenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 3770810
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124717645
N-(3-chloro-2-methylphenyl)-4-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124771326
N-(2,5-dichlorophenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98106164
N-(4-bromo-3-chloro-2-methylphenyl)-4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98279984
N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 4594396
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]benzamide
CID 124723713
N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98285413
(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 4588332
N-(4-bromo-2,3-dimethylphenyl)-4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98322442

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (CID 98284526) is N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The InChIKey is CDEKWQCTNKVVHW-LDJCDLSFSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3/c25-12-3-8-19(18(26)9-12)27-22(29)11-1-4-13(5-2-11)28-23(30)20-14-6-7-15(17-10-16(14)17)21(20)24(28)31/h1-9,14-17,20-21H,10H2,(H,27,29)/t14-,15+,16-,17-,20+,21+/m1/s1.
What are the key properties of N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide has a molecular weight of 453.33 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is sourced from PubChem (CID 98284526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).