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

C18H17NO2 — CID 3111626

IUPAC4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C18H17NO2/c1-9-4-2-3-5-14(9)19-17(20)15-10-6-7-11(13-8-12(10)13)16(15)18(19)21/h2-7,10-13,15-16H,8H2,1H3
InChIKeyFHTDJADPCODJBQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.55
Rot. Bonds1

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

4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 3111626) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID3111626
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C18H17NO2/c1-9-4-2-3-5-14(9)19-17(20)15-10-6-7-11(13-8-12(10)13)16(15)18(19)21/h2-7,10-13,15-16H,8H2,1H3
InChIKeyFHTDJADPCODJBQ-UHFFFAOYSA-N
XLogP2.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.55
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,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98121218
(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
(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11880362
(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
2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 124763631
2-[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 100811601
(1R,2S,6R,7R)-4-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 18554840
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1S,2S,6R,7S,8S,10R)-4-(2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763356
[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate
CID 3669849
(1S,2R,6S,7R,8S,10S)-4-[4-(2-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98131870
N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 99719336

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 3111626) is 4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O.
What is the InChIKey of 4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is FHTDJADPCODJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-9-4-2-3-5-14(9)19-17(20)15-10-6-7-11(13-8-12(10)13)16(15)18(19)21/h2-7,10-13,15-16H,8H2,1H3.
What are the key properties of 4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 279.34 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 3111626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).