(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

C17H14ClNO3 — CID 124715224

IUPAC(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
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C17H14ClNO3/c18-7-1-4-13(20)12(5-7)19-16(21)14-8-2-3-9(11-6-10(8)11)15(14)17(19)22/h1-5,8-11,14-15,20H,6H2/t8-,9-,10-,11-,14-,15+/m0/s1
InChIKeyOFHLMVJQLYKWLM-XQLQCCRHSA-N
MW315.76 g/mol
LogP2.60
Rot. Bonds1

About (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

(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 (PubChem CID 124715224) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124715224
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C17H14ClNO3/c18-7-1-4-13(20)12(5-7)19-16(21)14-8-2-3-9(11-6-10(8)11)15(14)17(19)22/h1-5,8-11,14-15,20H,6H2/t8-,9-,10-,11-,14-,15+/m0/s1
InChIKeyOFHLMVJQLYKWLM-XQLQCCRHSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.60
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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 100807755
(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
(1S,2S,6S,7S)-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98106931
(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807758
(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1217273
1-(5-chloro-2-hydroxyphenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 20727648
(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
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277851
(1R,2R,6R,7R)-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98168615
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
(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)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1c1cc(Cl)ccc1O.
What is the InChIKey of (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?
The InChIKey is OFHLMVJQLYKWLM-XQLQCCRHSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-7-1-4-13(20)12(5-7)19-16(21)14-8-2-3-9(11-6-10(8)11)15(14)17(19)22/h1-5,8-11,14-15,20H,6H2/t8-,9-,10-,11-,14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.76 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124715224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).