4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

C23H17Cl3N2O3 — CID 124558229

IUPAC4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H17Cl3N2O3/c24-16-6-4-13(5-7-16)21(29)27(11-12-1-8-17(25)18(26)9-12)28-22(30)19-14-2-3-15(10-14)20(19)23(28)31/h1-9,14-15,19-20H,10-11H2/t14-,15-,19-,20+/m0/s1
InChIKeyULRCRNDUJWDAPQ-HZVDNRATSA-N
MW475.76 g/mol
LogP5.01
Rot. Bonds4

About 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 124558229) has the molecular formula C23H17Cl3N2O3 and a molecular weight of 475.76 g/mol. Its IUPAC name is 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID124558229
Molecular FormulaC23H17Cl3N2O3
Molecular Weight475.76 g/mol
Exact Mass474.03
IUPAC Name4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H17Cl3N2O3/c24-16-6-4-13(5-7-16)21(29)27(11-12-1-8-17(25)18(26)9-12)28-22(30)19-14-2-3-15(10-14)20(19)23(28)31/h1-9,14-15,19-20H,10-11H2/t14-,15-,19-,20+/m0/s1
InChIKeyULRCRNDUJWDAPQ-HZVDNRATSA-N
XLogP5.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 55.01
H-Bond Donors ≤ 50
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

2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124715333
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2984474
2-chloro-N-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 98188931
4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 124716876
2,4-dichloro-N-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 6554587
N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 100808147
3,4-dichloro-N-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 98107099
(1R,2S,6R,7S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7120920
N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide
CID 51706703
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 2233137
4-chloro-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 3121346

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 124558229) is 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is ULRCRNDUJWDAPQ-HZVDNRATSA-N. The full InChI is InChI=1S/C23H17Cl3N2O3/c24-16-6-4-13(5-7-16)21(29)27(11-12-1-8-17(25)18(26)9-12)28-22(30)19-14-2-3-15(10-14)20(19)23(28)31/h1-9,14-15,19-20H,10-11H2/t14-,15-,19-,20+/m0/s1.
What are the key properties of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 475.76 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 124558229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).