7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione

C21H16Cl2FNO3 — CID 90894515

About 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione

7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione (PubChem CID 90894515) has the molecular formula C21H16Cl2FNO3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione.

Molecular Properties

• Compound Name: 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione
• PubChem CID: 90894515
• Molecular Formula: C21H16Cl2FNO3
• Molecular Weight: 420.27 g/mol
• Exact Mass: 419.05
• IUPAC Name: 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione
• SMILES: CC1(C)OC(=O)N2C(=O)C(=CCCc3cccc(Cl)c3)c3cc(F)c(Cl)c1c32
• InChI: InChI=1S/C21H16Cl2FNO3/c1-21(2)16-17(23)15(24)10-14-13(19(26)25(18(14)16)20(27)28-21)8-4-6-11-5-3-7-12(22)9-11/h3,5,7-10H,4,6H2,1-2H3
• InChIKey: NICJEXIKQWAEIA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.27
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione?

The IUPAC name of 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione (CID 90894515) is 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione.

What is the SMILES notation for 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione?

The canonical SMILES for 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione is CC1(C)OC(=O)N2C(=O)C(=CCCc3cccc(Cl)c3)c3cc(F)c(Cl)c1c32.

What is the InChIKey of 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione?

The InChIKey is NICJEXIKQWAEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO3/c1-21(2)16-17(23)15(24)10-14-13(19(26)25(18(14)16)20(27)28-21)8-4-6-11-5-3-7-12(22)9-11/h3,5,7-10H,4,6H2,1-2H3.

What are the key properties of 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione?

7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione has a molecular weight of 420.27 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[3-(3-chlorophenyl)propylidene]-6-fluoro-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,11-dione is sourced from PubChem (CID 90894515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).