3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C29H20ClNO2 — CID 4593075

IUPAC3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(c3ccccc3)(C(=O)N1c1ccc(Cl)cc1)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H20ClNO2/c30-23-16-18-24(19-17-23)31-26(32)25-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)29(25,27(31)33)22-14-8-3-9-15-22/h1-19,25H
InChIKeyAEVLUTIKJJHCAL-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.77
Rot. Bonds4

About 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 4593075) has the molecular formula C29H20ClNO2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID4593075
Molecular FormulaC29H20ClNO2
Molecular Weight449.94 g/mol
Exact Mass449.12
IUPAC Name3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(c3ccccc3)(C(=O)N1c1ccc(Cl)cc1)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H20ClNO2/c30-23-16-18-24(19-17-23)31-26(32)25-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)29(25,27(31)33)22-14-8-3-9-15-22/h1-19,25H
InChIKeyAEVLUTIKJJHCAL-UHFFFAOYSA-N
XLogP5.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Related Compounds

4,10-Bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 3114539
1-(4-Chlorophenyl)-3-phenylpyrrolidine-2,5-dione
CID 208045
3-(4-Methylphenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 2929373
1-(3-Chlorophenyl)-3,5-diphenylpiperidine-2,6-dione
CID 57390515
3,5-Bis(2-chlorophenyl)-1-phenylpiperidine-2,6-dione
CID 57392286
3,5-Bis(2-chlorophenyl)-1-(2-methylphenyl)piperidine-2,6-dione
CID 57393574
3,5-Bis(2-chlorophenyl)-1-(4-methylphenyl)piperidine-2,6-dione
CID 57400506
3,5-Bis(2-chlorophenyl)-1-(3-chlorophenyl)piperidine-2,6-dione
CID 57402164
1-[2-[4-(4-Chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 122190143
3-(4-Chlorophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 2894988
3-Benzyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 2907911
(3S)-5-(2,4-dichlorophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione
CID 1312436

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 4593075) is 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2C(c3ccccc3)(C(=O)N1c1ccc(Cl)cc1)C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is AEVLUTIKJJHCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClNO2/c30-23-16-18-24(19-17-23)31-26(32)25-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)29(25,27(31)33)22-14-8-3-9-15-22/h1-19,25H.
What are the key properties of 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 449.94 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 4593075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).