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

C22H23ClN2O2 — CID 7342030

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

(9R)-3-(3-chlorophenyl)imino-6-ethoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 7342030) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is (9R)-3-(3-chlorophenyl)imino-6-ethoxy-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-chlorophenyl)imino-6-ethoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
• PubChem CID: 7342030
• Molecular Formula: C22H23ClN2O2
• Molecular Weight: 382.89 g/mol
• Exact Mass: 382.14
• IUPAC Name: (9R)-3-(3-chlorophenyl)imino-6-ethoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
• SMILES: CCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1cccc(Cl)c1
• InChI: InChI=1S/C22H23ClN2O2/c1-5-27-16-10-17-13(2)12-22(3,4)25-20(17)18(11-16)19(21(25)26)24-15-8-6-7-14(23)9-15/h6-11,13H,5,12H2,1-4H3/b24-19-/t13-/m1/s1
• InChIKey: OFHUNHYLXSHYJE-BZOSTUPMSA-N
• XLogP: 5.49
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.89
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R)-3-(3-chlorophenyl)imino-6-ethoxy-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-chlorophenyl)imino-6-ethoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 7342030) is (9R)-3-(3-chlorophenyl)imino-6-ethoxy-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-chlorophenyl)imino-6-ethoxy-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-chlorophenyl)imino-6-ethoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1cccc(Cl)c1.

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

The InChIKey is OFHUNHYLXSHYJE-BZOSTUPMSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-5-27-16-10-17-13(2)12-22(3,4)25-20(17)18(11-16)19(21(25)26)24-15-8-6-7-14(23)9-15/h6-11,13H,5,12H2,1-4H3/b24-19-/t13-/m1/s1.

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

(9R)-3-(3-chlorophenyl)imino-6-ethoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 382.89 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-3-(3-chlorophenyl)imino-6-ethoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 7342030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).