(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

C17H13Cl2NO2 — CID 18153874

IUPAC(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
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2NO2/c18-7-1-4-13(12(19)5-7)20-16(21)14-8-2-3-9(11-6-10(8)11)15(14)17(20)22/h1-5,8-11,14-15H,6H2/t8-,9+,10-,11+,14-,15+
InChIKeyDDYUTCUZZQMLEM-QBXIEPPVSA-N
MW334.20 g/mol
LogP3.55
Rot. Bonds1

About (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

(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 (PubChem CID 18153874) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18153874
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Name(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
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2NO2/c18-7-1-4-13(12(19)5-7)20-16(21)14-8-2-3-9(11-6-10(8)11)15(14)17(20)22/h1-5,8-11,14-15H,6H2/t8-,9+,10-,11+,14-,15+
InChIKeyDDYUTCUZZQMLEM-QBXIEPPVSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,2R,6S,7S,8R,10R)-4-(5-chloro-2-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715224
(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98120846
(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
(1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720940
(3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98253438
(1R,2R,6R,7R,8S,10R)-4-(3,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99723681
(1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311445
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
(1R,2S,6S,7R,8S,10R)-4-(2-chloro-5-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99724788
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
(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 4588332

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl.
What is the InChIKey of (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?
The InChIKey is DDYUTCUZZQMLEM-QBXIEPPVSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c18-7-1-4-13(12(19)5-7)20-16(21)14-8-2-3-9(11-6-10(8)11)15(14)17(20)22/h1-5,8-11,14-15H,6H2/t8-,9+,10-,11+,14-,15+.
What are the key properties of (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?
(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 has a molecular weight of 334.20 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18153874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).