4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C16H13ClN2O3 — CID 4598419

IUPAC4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)C2C=CC1C1C(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C16H13ClN2O3/c1-18-11-7-6-10(14(18)20)12-13(11)16(22)19(15(12)21)9-4-2-8(17)3-5-9/h2-7,10-13H,1H3
InChIKeyMFEUXHBQSOBVEH-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.47
Rot. Bonds1

About 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 4598419) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID4598419
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)C2C=CC1C1C(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C16H13ClN2O3/c1-18-11-7-6-10(14(18)20)12-13(11)16(22)19(15(12)21)9-4-2-8(17)3-5-9/h2-7,10-13H,1H3
InChIKeyMFEUXHBQSOBVEH-UHFFFAOYSA-N
XLogP1.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6S,7S)-8-methyl-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11885679
(1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 163130384
[4-[(1R,2S,6R,7S)-8-methyl-3,5,9-trioxo-4,8-diazatricyclo[5.2.2.02,6]undec-10-en-4-yl]phenyl] acetate
CID 95241490
(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 162812923
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 163151734
(1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 68541722
(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11895531
(1R,2R,6R,7R)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98140369
(1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11901215
(1R,2R,6S,7R)-4-(4-chlorophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 19915826
(1S,2S,6R,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378402

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 4598419) is 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CN1C(=O)C2C=CC1C1C(=O)N(c3ccc(Cl)cc3)C(=O)C21.
What is the InChIKey of 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is MFEUXHBQSOBVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-18-11-7-6-10(14(18)20)12-13(11)16(22)19(15(12)21)9-4-2-8(17)3-5-9/h2-7,10-13H,1H3.
What are the key properties of 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 316.74 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 4598419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).