(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C18H17NO3 — CID 124715203

IUPAC(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C18H17NO3/c1-22-14-5-3-2-4-13(14)19-17(20)15-9-6-7-10(12-8-11(9)12)16(15)18(19)21/h2-7,9-12,15-16H,8H2,1H3/t9-,10-,11-,12+,15-,16+/m0/s1
InChIKeyOAIZHUGERNBTHK-XOSVDHCLSA-N
MW295.34 g/mol
LogP2.25
Rot. Bonds2

About (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124715203) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124715203
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C18H17NO3/c1-22-14-5-3-2-4-13(14)19-17(20)15-9-6-7-10(12-8-11(9)12)16(15)18(19)21/h2-7,9-12,15-16H,8H2,1H3/t9-,10-,11-,12+,15-,16+/m0/s1
InChIKeyOAIZHUGERNBTHK-XOSVDHCLSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.25
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'}

Analyze (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-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,3S,7S,8S,9R,10S,14R)-5,12-bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124722645
[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate
CID 3669849
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626
(1R,2R,6R,7R,8S,10R)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811624
[2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124763103
(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98070384
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98143223
(1S,2R,6R,7S,8R,10R)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714474
(1R,2R,6R,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98255005
4-(2-methoxy-4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2860885
[2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate
CID 98106020
[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate
CID 124780949

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124715203) is (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is OAIZHUGERNBTHK-XOSVDHCLSA-N. The full InChI is InChI=1S/C18H17NO3/c1-22-14-5-3-2-4-13(14)19-17(20)15-9-6-7-10(12-8-11(9)12)16(15)18(19)21/h2-7,9-12,15-16H,8H2,1H3/t9-,10-,11-,12+,15-,16+/m0/s1.
What are the key properties of (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 295.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124715203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).