1-[11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C30H32ClFN4O2 — CID 110071606

About 1-[11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 110071606) has the molecular formula C30H32ClFN4O2 and a molecular weight of 535.06 g/mol. Its IUPAC name is 1-[11-acetyl-17-(pyridin-4-ylmethyl)-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-[11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
• PubChem CID: 110071606
• Molecular Formula: C30H32ClFN4O2
• Molecular Weight: 535.06 g/mol
• Exact Mass: 534.22
• IUPAC Name: 1-[11-acetyl-17-(pyridin-4-ylmethyl)-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)N1CCC2CCC(CN(C(=O)Cc3c(F)cccc3Cl)Cc3ccccc31)N2Cc1ccncc1
• InChI: InChI=1S/C30H32ClFN4O2/c1-21(37)35-16-13-24-9-10-25(36(24)18-22-11-14-33-15-12-22)20-34(19-23-5-2-3-8-29(23)35)30(38)17-26-27(31)6-4-7-28(26)32/h2-8,11-12,14-15,24-25H,9-10,13,16-20H2,1H3
• InChIKey: GCSXXELELPBRGF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.06
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[11-acetyl-17-(pyridin-4-ylmethyl)-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-[11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 110071606) is 1-[11-acetyl-17-(pyridin-4-ylmethyl)-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-[11-acetyl-17-(pyridin-4-ylmethyl)-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-[11-acetyl-17-(pyridin-4-ylmethyl)-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)N1CCC2CCC(CN(C(=O)Cc3c(F)cccc3Cl)Cc3ccccc31)N2Cc1ccncc1.

What is the InChIKey of 1-[11-acetyl-17-(pyridin-4-ylmethyl)-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 GCSXXELELPBRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O2/c1-21(37)35-16-13-24-9-10-25(36(24)18-22-11-14-33-15-12-22)20-34(19-23-5-2-3-8-29(23)35)30(38)17-26-27(31)6-4-7-28(26)32/h2-8,11-12,14-15,24-25H,9-10,13,16-20H2,1H3.

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

1-[11-acetyl-17-(pyridin-4-ylmethyl)-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 535.06 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-acetyl-17-(pyridin-4-ylmethyl)-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 110071606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).