1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

C33H41FN4O5 — CID 110065800

About 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (PubChem CID 110065800) has the molecular formula C33H41FN4O5 and a molecular weight of 592.71 g/mol. Its IUPAC name is 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
• PubChem CID: 110065800
• Molecular Formula: C33H41FN4O5
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.31
• IUPAC Name: 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccncc3)c3ccc(F)cc3C2)c(OC)c1OC
• InChI: InChI=1S/C33H41FN4O5/c1-23(2)36-17-6-18-38(33(40)25-13-15-35-16-14-25)28-10-9-27(34)21-26(28)22-37(20-19-36)30(39)12-8-24-7-11-29(41-3)32(43-5)31(24)42-4/h7,9-11,13-16,21,23H,6,8,12,17-20,22H2,1-5H3
• InChIKey: LUTGGEPLMMPWFS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 84.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?

The IUPAC name of 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (CID 110065800) is 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.

What is the SMILES notation for 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?

The canonical SMILES for 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccncc3)c3ccc(F)cc3C2)c(OC)c1OC.

What is the InChIKey of 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?

The InChIKey is LUTGGEPLMMPWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O5/c1-23(2)36-17-6-18-38(33(40)25-13-15-35-16-14-25)28-10-9-27(34)21-26(28)22-37(20-19-36)30(39)12-8-24-7-11-29(41-3)32(43-5)31(24)42-4/h7,9-11,13-16,21,23H,6,8,12,17-20,22H2,1-5H3.

What are the key properties of 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?

1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one has a molecular weight of 592.71 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 110065800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).