4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C21H21NO2 — CID 5312102

IUPAC4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H21NO2/c23-20-18-14-7-8-15(17-10-16(14)17)19(18)21(24)22(20)13-6-5-11-3-1-2-4-12(11)9-13/h5-9,14-19H,1-4,10H2
InChIKeyYXLHJRQJKUYGQR-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.12
Rot. Bonds1

About 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 5312102) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID5312102
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H21NO2/c23-20-18-14-7-8-15(17-10-16(14)17)19(18)21(24)22(20)13-6-5-11-3-1-2-4-12(11)9-13/h5-9,14-19H,1-4,10H2
InChIKeyYXLHJRQJKUYGQR-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.12
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'}

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Related Compounds

(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,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124717284
(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
(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
(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
(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
(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
(1S,2R,6R,7S,8R,10R)-4-(4-ethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124712446
(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721084
(1R,2S,6S,7R,8S,10S)-4-(3-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119759
(1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98143174

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 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) is 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc2c(c1)CCCC2.
What is the InChIKey of 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is YXLHJRQJKUYGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-20-18-14-7-8-15(17-10-16(14)17)19(18)21(24)22(20)13-6-5-11-3-1-2-4-12(11)9-13/h5-9,14-19H,1-4,10H2.
What are the key properties of 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 319.40 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 5312102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).