1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C31H32Cl2FN3O2 — CID 110066333

About 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 110066333) has the molecular formula C31H32Cl2FN3O2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
• PubChem CID: 110066333
• Molecular Formula: C31H32Cl2FN3O2
• Molecular Weight: 568.52 g/mol
• Exact Mass: 567.19
• IUPAC Name: 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cc3c(F)cccc3Cl)Cc3ccccc31)N2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C31H32Cl2FN3O2/c1-21(38)36-16-15-25-13-14-26(37(25)18-22-9-11-24(32)12-10-22)20-35(19-23-5-2-3-8-30(23)36)31(39)17-27-28(33)6-4-7-29(27)34/h2-12,25-26H,13-20H2,1H3/t25-,26+/m1/s1
• InChIKey: KVHBQISOLLPRBE-FTJBHMTQSA-N
• XLogP: 6.49
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone?

The IUPAC name of 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 110066333) is 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

What is the SMILES notation for 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone?

The canonical SMILES for 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone is CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cc3c(F)cccc3Cl)Cc3ccccc31)N2Cc1ccc(Cl)cc1.

What is the InChIKey of 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone?

The InChIKey is KVHBQISOLLPRBE-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O2/c1-21(38)36-16-15-25-13-14-26(37(25)18-22-9-11-24(32)12-10-22)20-35(19-23-5-2-3-8-30(23)36)31(39)17-27-28(33)6-4-7-29(27)34/h2-12,25-26H,13-20H2,1H3/t25-,26+/m1/s1.

What are the key properties of 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone?

1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 568.52 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 110066333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).