(1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H19NO2 — CID 2177191

IUPAC(1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C18H19NO2/c1-2-11-5-3-4-6-14(11)19-17(20)15-12-7-8-13(10-9-12)16(15)18(19)21/h3-8,12-13,15-16H,2,9-10H2,1H3/t12-,13+,15+,16-
InChIKeySHKMCSILPLDXRP-UPUJQMMVSA-N
MW281.36 g/mol
LogP2.95
Rot. Bonds2

About (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2177191) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2177191
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C18H19NO2/c1-2-11-5-3-4-6-14(11)19-17(20)15-12-7-8-13(10-9-12)16(15)18(19)21/h3-8,12-13,15-16H,2,9-10H2,1H3/t12-,13+,15+,16-
InChIKeySHKMCSILPLDXRP-UPUJQMMVSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.95
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,2S,6R,7R)-4-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 18554840
(1R,2R,6S,7R)-4-(2-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98124773
(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766991
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone
CID 28740554
4-(2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2844179
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
(1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 99721043
4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3844362
1-(2-ethylphenyl)pyrrolidine-2,5-dione
CID 17035334
4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2888168

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2177191) is (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is SHKMCSILPLDXRP-UPUJQMMVSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-11-5-3-4-6-14(11)19-17(20)15-12-7-8-13(10-9-12)16(15)18(19)21/h3-8,12-13,15-16H,2,9-10H2,1H3/t12-,13+,15+,16-.
What are the key properties of (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 281.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2177191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).