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

C19H19NO2 — CID 99732135

IUPAC(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1C
InChIInChI=1S/C19H19NO2/c1-9-3-4-11(7-10(9)2)20-18(21)16-12-5-6-13(15-8-14(12)15)17(16)19(20)22/h3-7,12-17H,8H2,1-2H3/t12-,13-,14-,15+,16+,17+/m1/s1
InChIKeyYRWGVPOEVCQBBK-FFRIZKCHSA-N
MW293.37 g/mol
LogP2.86
Rot. Bonds1

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

(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 99732135) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID99732135
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1C
InChIInChI=1S/C19H19NO2/c1-9-3-4-11(7-10(9)2)20-18(21)16-12-5-6-13(15-8-14(12)15)17(16)19(20)22/h3-7,12-17H,8H2,1-2H3/t12-,13-,14-,15+,16+,17+/m1/s1
InChIKeyYRWGVPOEVCQBBK-FFRIZKCHSA-N
XLogP2.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.86
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 (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2S,6R,7S,8R,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124731673
(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544955
(1R,2R,6S,7S,8S,10S)-4-(4-methyl-3-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50903796
4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3242877
(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,2R,6S,7S,8R,10S)-4-(2,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716234
4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 5312102
(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124718747
(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2S,6S,7S)-4-(3,4-dimethylphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6542380

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 99732135) is (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1C.
What is the InChIKey of (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is YRWGVPOEVCQBBK-FFRIZKCHSA-N. The full InChI is InChI=1S/C19H19NO2/c1-9-3-4-11(7-10(9)2)20-18(21)16-12-5-6-13(15-8-14(12)15)17(16)19(20)22/h3-7,12-17H,8H2,1-2H3/t12-,13-,14-,15+,16+,17+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 293.37 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 99732135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).