1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one

C32H37FN4O3 — CID 110065912

About 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one

1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one (PubChem CID 110065912) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one
• PubChem CID: 110065912
• Molecular Formula: C32H37FN4O3
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.28
• IUPAC Name: 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one
• SMILES: CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCCOc3ccccc3F)Cc3ccccc31)N2Cc1ccccn1
• InChI: InChI=1S/C32H37FN4O3/c1-24(38)36-19-17-27-15-16-28(37(27)22-26-10-6-7-18-34-26)23-35(21-25-9-2-4-12-30(25)36)32(39)14-8-20-40-31-13-5-3-11-29(31)33/h2-7,9-13,18,27-28H,8,14-17,19-23H2,1H3/t27-,28+/m0/s1
• InChIKey: VFYMQXOJRRUVKB-WUFINQPMSA-N
• XLogP: 5.20
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one?

The IUPAC name of 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one (CID 110065912) is 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one.

What is the SMILES notation for 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one?

The canonical SMILES for 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one is CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCCOc3ccccc3F)Cc3ccccc31)N2Cc1ccccn1.

What is the InChIKey of 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one?

The InChIKey is VFYMQXOJRRUVKB-WUFINQPMSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-24(38)36-19-17-27-15-16-28(37(27)22-26-10-6-7-18-34-26)23-35(21-25-9-2-4-12-30(25)36)32(39)14-8-20-40-31-13-5-3-11-29(31)33/h2-7,9-13,18,27-28H,8,14-17,19-23H2,1H3/t27-,28+/m0/s1.

What are the key properties of 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one?

1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one has a molecular weight of 544.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one is sourced from PubChem (CID 110065912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).