N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide

C24H20Cl2N2O3 — CID 19133888

IUPACN-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C24H20Cl2N2O3/c25-16-8-9-18(17(26)12-16)27-22(29)19(10-13-4-2-1-3-5-13)28-23(30)20-14-6-7-15(11-14)21(20)24(28)31/h1-9,12,14-15,19-21H,10-11H2,(H,27,29)
InChIKeyVCMSZCJITVJYOZ-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.35
Rot. Bonds5

About N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide

N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide (PubChem CID 19133888) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
PubChem CID19133888
Molecular FormulaC24H20Cl2N2O3
Molecular Weight455.34 g/mol
Exact Mass454.09
IUPAC NameN-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C24H20Cl2N2O3/c25-16-8-9-18(17(26)12-16)27-22(29)19(10-13-4-2-1-3-5-13)28-23(30)20-14-6-7-15(11-14)21(20)24(28)31/h1-9,12,14-15,19-21H,10-11H2,(H,27,29)
InChIKeyVCMSZCJITVJYOZ-UHFFFAOYSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.35
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

(2S)-N-(4-bromo-2-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98192035
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
(2R)-N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98208692
(2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279862
(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279859
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride
CID 50877014
(2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 1331292
(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-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
CID 3536756
N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanamide
CID 2925821
2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]acetic acid
CID 50877499

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide (CID 19133888) is N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide is O=C(Nc1ccc(Cl)cc1Cl)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide?
The InChIKey is VCMSZCJITVJYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c25-16-8-9-18(17(26)12-16)27-22(29)19(10-13-4-2-1-3-5-13)28-23(30)20-14-6-7-15(11-14)21(20)24(28)31/h1-9,12,14-15,19-21H,10-11H2,(H,27,29).
What are the key properties of N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide?
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide has a molecular weight of 455.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide is sourced from PubChem (CID 19133888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).