11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane

C23H25Cl2NO2 — CID 142894445

IUPAC11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane
SMILESCC.O=C1C2CC3CC(C2C(=O)N1c1ccc(Cl)cc1Cl)C1C2C=CC(C2)C31
InChIInChI=1S/C21H19Cl2NO2.C2H6/c22-12-3-4-16(15(23)8-12)24-20(25)14-7-11-6-13(19(14)21(24)26)18-10-2-1-9(5-10)17(11)18;1-2/h1-4,8-11,13-14,17-19H,5-7H2;1-2H3
InChIKeyYGPHMGWBQWXSAA-UHFFFAOYSA-N
MW418.36 g/mol
LogP5.60
Rot. Bonds1

About 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane

11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane (PubChem CID 142894445) has the molecular formula C23H25Cl2NO2 and a molecular weight of 418.36 g/mol. Its IUPAC name is 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane.

Molecular Properties

Compound Name11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane
PubChem CID142894445
Molecular FormulaC23H25Cl2NO2
Molecular Weight418.36 g/mol
Exact Mass417.13
IUPAC Name11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane
SMILESCC.O=C1C2CC3CC(C2C(=O)N1c1ccc(Cl)cc1Cl)C1C2C=CC(C2)C31
InChIInChI=1S/C21H19Cl2NO2.C2H6/c22-12-3-4-16(15(23)8-12)24-20(25)14-7-11-6-13(19(14)21(24)26)18-10-2-1-9(5-10)17(11)18;1-2/h1-4,8-11,13-14,17-19H,5-7H2;1-2H3
InChIKeyYGPHMGWBQWXSAA-UHFFFAOYSA-N
XLogP5.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98120846
(1S,2S,6R,7R,8S,10R)-4-(2,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153874
(1R,2R,6R,7R)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126295962
(1R,2R,6R,7R)-4-(4-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98416342
(1R,2R,6R,7R)-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98168615
(1R,2R,6S,7R)-4-[3-chloro-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98407941
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334
(1R,2R,6R,7S)-4-(2,4-dichlorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6922839
(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98477082
(3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98253438
4-(2,4,5-trichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21071836
(1S,2S,6R,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane?
The IUPAC name of 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane (CID 142894445) is 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane.
What is the SMILES notation for 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane?
The canonical SMILES for 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane is CC.O=C1C2CC3CC(C2C(=O)N1c1ccc(Cl)cc1Cl)C1C2C=CC(C2)C31.
What is the InChIKey of 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane?
The InChIKey is YGPHMGWBQWXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2.C2H6/c22-12-3-4-16(15(23)8-12)24-20(25)14-7-11-6-13(19(14)21(24)26)18-10-2-1-9(5-10)17(11)18;1-2/h1-4,8-11,13-14,17-19H,5-7H2;1-2H3.
What are the key properties of 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane?
11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane has a molecular weight of 418.36 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4-dichlorophenyl)-11-azapentacyclo[6.6.1.13,6.02,7.09,13]hexadec-4-ene-10,12-dione;ethane is sourced from PubChem (CID 142894445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).