(9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C22H22Cl2N2O — CID 7342006

About (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 7342006) has the molecular formula C22H22Cl2N2O and a molecular weight of 401.34 g/mol. Its IUPAC name is (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

• Compound Name: (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
• PubChem CID: 7342006
• Molecular Formula: C22H22Cl2N2O
• Molecular Weight: 401.34 g/mol
• Exact Mass: 400.11
• IUPAC Name: (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
• SMILES: CCc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H22Cl2N2O/c1-5-13-8-15-12(2)11-22(3,4)26-20(15)16(9-13)19(21(26)27)25-14-6-7-17(23)18(24)10-14/h6-10,12H,5,11H2,1-4H3/b25-19-/t12-/m1/s1
• InChIKey: HXWFJLDEDOGQHX-PBEZBYSDSA-N
• XLogP: 6.31
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.34
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

The IUPAC name of (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 7342006) is (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

What is the SMILES notation for (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

The canonical SMILES for (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

The InChIKey is HXWFJLDEDOGQHX-PBEZBYSDSA-N. The full InChI is InChI=1S/C22H22Cl2N2O/c1-5-13-8-15-12(2)11-22(3,4)26-20(15)16(9-13)19(21(26)27)25-14-6-7-17(23)18(24)10-14/h6-10,12H,5,11H2,1-4H3/b25-19-/t12-/m1/s1.

What are the key properties of (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

(9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 401.34 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 7342006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).