N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide

C25H21ClN2O3 — CID 4594396

IUPACN-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)cc1Cl
InChIInChI=1S/C25H21ClN2O3/c1-12-2-5-14(10-20(12)26)27-23(29)13-3-6-15(7-4-13)28-24(30)21-16-8-9-17(19-11-18(16)19)22(21)25(28)31/h2-10,16-19,21-22H,11H2,1H3,(H,27,29)
InChIKeyVVIVOIAXYNYCOM-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.46
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide

N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide (PubChem CID 4594396) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
PubChem CID4594396
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)cc1Cl
InChIInChI=1S/C25H21ClN2O3/c1-12-2-5-14(10-20(12)26)27-23(29)13-3-6-15(7-4-13)28-24(30)21-16-8-9-17(19-11-18(16)19)22(21)25(28)31/h2-10,16-19,21-22H,11H2,1H3,(H,27,29)
InChIKeyVVIVOIAXYNYCOM-UHFFFAOYSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.46
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-(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-(2,5-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
4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)benzamide
CID 3607690
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-(2,4-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
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-(3,4-dimethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23306501
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-(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
4-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)benzamide
CID 98279390
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
propyl 4-[[4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98279489

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide?
The IUPAC name of 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) is N-(3-chloro-4-methylphenyl)-4-(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-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide is Cc1ccc(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide?
The InChIKey is VVIVOIAXYNYCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-12-2-5-14(10-20(12)26)27-23(29)13-3-6-15(7-4-13)28-24(30)21-16-8-9-17(19-11-18(16)19)22(21)25(28)31/h2-10,16-19,21-22H,11H2,1H3,(H,27,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide?
N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide has a molecular weight of 432.91 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide is sourced from PubChem (CID 4594396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).