(12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one

C37H47FN8O4 — CID 139381213

About (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one

(12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one (PubChem CID 139381213) has the molecular formula C37H47FN8O4 and a molecular weight of 686.83 g/mol. Its IUPAC name is (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one.

Molecular Properties

• Compound Name: (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one
• PubChem CID: 139381213
• Molecular Formula: C37H47FN8O4
• Molecular Weight: 686.83 g/mol
• Exact Mass: 686.37
• IUPAC Name: (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one
• SMILES: CC1CCCCC/C(F)=C2/C(=O)N(c3nccc(-c4cc(Nc5ccc(N6CCN(C7COC7)C[C@@H]6C)cn5)c(=O)n(C)c4)c3CO)CCN21
• InChI: InChI=1S/C37H47FN8O4/c1-24-7-5-4-6-8-31(38)34-37(49)46(16-15-45(24)34)35-30(21-47)29(11-12-39-35)26-17-32(36(48)42(3)20-26)41-33-10-9-27(18-40-33)44-14-13-43(19-25(44)2)28-22-50-23-28/h9-12,17-18,20,24-25,28,47H,4-8,13-16,19,21-23H2,1-3H3,(H,40,41)/b34-31+/t24?,25-/m0/s1
• InChIKey: LXCHVORQRYLRGH-OJDRKINDSA-N
• XLogP: 4.17
• TPSA: 119.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.83
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one?

The IUPAC name of (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one (CID 139381213) is (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one.

What is the SMILES notation for (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one?

The canonical SMILES for (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one is CC1CCCCC/C(F)=C2/C(=O)N(c3nccc(-c4cc(Nc5ccc(N6CCN(C7COC7)C[C@@H]6C)cn5)c(=O)n(C)c4)c3CO)CCN21.

What is the InChIKey of (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one?

The InChIKey is LXCHVORQRYLRGH-OJDRKINDSA-N. The full InChI is InChI=1S/C37H47FN8O4/c1-24-7-5-4-6-8-31(38)34-37(49)46(16-15-45(24)34)35-30(21-47)29(11-12-39-35)26-17-32(36(48)42(3)20-26)41-33-10-9-27(18-40-33)44-14-13-43(19-25(44)2)28-22-50-23-28/h9-12,17-18,20,24-25,28,47H,4-8,13-16,19,21-23H2,1-3H3,(H,40,41)/b34-31+/t24?,25-/m0/s1.

What are the key properties of (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one?

(12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one has a molecular weight of 686.83 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one is sourced from PubChem (CID 139381213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).