4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C16H13ClN2O2 — CID 46501779

IUPAC4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cccc(Cl)n1
InChIInChI=1S/C16H13ClN2O2/c17-11-2-1-3-12(18-11)19-15(20)13-7-4-5-8(10-6-9(7)10)14(13)16(19)21/h1-5,7-10,13-14H,6H2
InChIKeyBLUYRXPWHPUMCP-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.29
Rot. Bonds1

About 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 46501779) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID46501779
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cccc(Cl)n1
InChIInChI=1S/C16H13ClN2O2/c17-11-2-1-3-12(18-11)19-15(20)13-7-4-5-8(10-6-9(7)10)14(13)16(19)21/h1-5,7-10,13-14H,6H2
InChIKeyBLUYRXPWHPUMCP-UHFFFAOYSA-N
XLogP2.29
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

2-(6-methylpyridin-2-yl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 3406079
2-(4-chloropyridin-2-yl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 4271833
3-Benzyl-1-(5-chloro-pyridin-2-yl)-pyrrolidine-2,5-dione
CID 654927
3-(3-Chlorophenyl)-1-(6-methylpyridin-2-yl)pyrrolidine-2,5-dione
CID 3076815
1-(5-Chloropyridin-2-yl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 4917515
4-(3,5-Dichloro-2-pyridinyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 76311790
4-(5-Chloro-2-pyridinyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 76322678
(1S,2R,6S,7R,8R,10S)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 1964497
2-(5-Chloro-2-pyridinyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 20370655
2-(6-Chloro-5-methyl-2-pyridinyl)isoindole-1,3-dione
CID 117698200
2-(6-Chloro-3,4-dimethyl-2-pyridinyl)isoindole-1,3-dione
CID 166173911
(3S)-3-benzyl-1-(5-chloro-2-pyridinyl)pyrrolidine-2,5-dione
CID 1076199

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 46501779) is 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cccc(Cl)n1.
What is the InChIKey of 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is BLUYRXPWHPUMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-11-2-1-3-12(18-11)19-15(20)13-7-4-5-8(10-6-9(7)10)14(13)16(19)21/h1-5,7-10,13-14H,6H2.
What are the key properties of 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 300.75 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 46501779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).