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

C31H35FN4O3 — CID 110075249

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

1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one (PubChem CID 110075249) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one.

Molecular Properties

• Compound Name: 1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one
• PubChem CID: 110075249
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: 1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCOc3cccc(F)c3)Cc3ccccc31)N2Cc1ccncc1
• InChI: InChI=1S/C31H35FN4O3/c1-23(37)35-17-13-27-9-10-28(36(27)20-24-11-15-33-16-12-24)22-34(21-25-5-2-3-8-30(25)35)31(38)14-18-39-29-7-4-6-26(32)19-29/h2-8,11-12,15-16,19,27-28H,9-10,13-14,17-18,20-22H2,1H3/t27-,28+/m1/s1
• InChIKey: BNPSZKLIXYJLPS-IZLXSDGUSA-N
• XLogP: 4.81
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one (CID 110075249) is 1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one.

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

The canonical SMILES for 1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one is CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCOc3cccc(F)c3)Cc3ccccc31)N2Cc1ccncc1.

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

The InChIKey is BNPSZKLIXYJLPS-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-23(37)35-17-13-27-9-10-28(36(27)20-24-11-15-33-16-12-24)22-34(21-25-5-2-3-8-30(25)35)31(38)14-18-39-29-7-4-6-26(32)19-29/h2-8,11-12,15-16,19,27-28H,9-10,13-14,17-18,20-22H2,1H3/t27-,28+/m1/s1.

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

1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one has a molecular weight of 530.64 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one is sourced from PubChem (CID 110075249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).