(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione

C18H17NO2 — CID 98518522

IUPAC(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C18H17NO2/c20-17-15-13-8-9-14(12-7-6-11(12)13)16(15)18(21)19(17)10-4-2-1-3-5-10/h1-7,11-16H,8-9H2/t11-,12-,13+,14+,15-,16+/m0/s1
InChIKeyAMISXRUQRHIGSS-UGYDUONOSA-N
MW279.34 g/mol
LogP2.63
Rot. Bonds1

About (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione

(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione (PubChem CID 98518522) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
PubChem CID98518522
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C18H17NO2/c20-17-15-13-8-9-14(12-7-6-11(12)13)16(15)18(21)19(17)10-4-2-1-3-5-10/h1-7,11-16H,8-9H2/t11-,12-,13+,14+,15-,16+/m0/s1
InChIKeyAMISXRUQRHIGSS-UGYDUONOSA-N
XLogP2.63
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 ≤ 52.63
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,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-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

(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,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
CID 102434281
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072338
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(1S,7S,8R,12S)-5,10-diphenyl-3-oxa-5,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-4,9,11-trione
CID 101229388
(1S,2S,6R,7S,8S,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
CID 124785091
(1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
CID 98553702
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1R,10S,11R,15S)-13-phenyl-13-azatetracyclo[8.5.0.02,7.011,15]pentadeca-2,4,6-triene-12,14-dione
CID 164667716

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione (CID 98518522) is (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione is O=C1[C@@H]2[C@@H]3CC[C@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione?
The InChIKey is AMISXRUQRHIGSS-UGYDUONOSA-N. The full InChI is InChI=1S/C18H17NO2/c20-17-15-13-8-9-14(12-7-6-11(12)13)16(15)18(21)19(17)10-4-2-1-3-5-10/h1-7,11-16H,8-9H2/t11-,12-,13+,14+,15-,16+/m0/s1.
What are the key properties of (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione?
(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione has a molecular weight of 279.34 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione is sourced from PubChem (CID 98518522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).