2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C30H29FN4O3 — CID 58044250

About 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58044250) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 58044250
• Molecular Formula: C30H29FN4O3
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Cc2ccc(F)cn2)c1=O
• InChI: InChI=1S/C30H29FN4O3/c1-33-17-21(13-20(29(33)37)14-23-10-9-22(31)16-32-23)24-6-4-8-27(25(24)18-36)35-12-11-34-26-7-3-2-5-19(26)15-28(34)30(35)38/h4,6,8-10,13,15-17,36H,2-3,5,7,11-12,14,18H2,1H3
• InChIKey: KMZWMVMOQXAEQP-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 80.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The IUPAC name of 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58044250) is 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Cc2ccc(F)cn2)c1=O.

What is the InChIKey of 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The InChIKey is KMZWMVMOQXAEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-33-17-21(13-20(29(33)37)14-23-10-9-22(31)16-32-23)24-6-4-8-27(25(24)18-36)35-12-11-34-26-7-3-2-5-19(26)15-28(34)30(35)38/h4,6,8-10,13,15-17,36H,2-3,5,7,11-12,14,18H2,1H3.

What are the key properties of 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 512.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(5-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58044250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).