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

C38H41FN8O3 — CID 71556982

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cnc2c(Nc3ccc(N4CCN(C5COC5)CC4)cn3)cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cc21
InChIInChI=1S/C38H41FN8O3/c1-43-23-41-37-31(42-36-7-6-27(19-40-36)44-8-10-45(11-9-44)28-21-50-22-28)14-25(16-34(37)43)29-17-26(39)18-33(30(29)20-48)47-13-12-46-32-5-3-2-4-24(32)15-35(46)38(47)49/h6-7,14-19,23,28,48H,2-5,8-13,20-22H2,1H3,(H,40,42)
InChIKeyUFSBYKWQRBYQFV-UHFFFAOYSA-N
MW676.80 g/mol
LogP4.87
Rot. Bonds7

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

2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 71556982) has the molecular formula C38H41FN8O3 and a molecular weight of 676.80 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID71556982
Molecular FormulaC38H41FN8O3
Molecular Weight676.80 g/mol
Exact Mass676.33
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cnc2c(Nc3ccc(N4CCN(C5COC5)CC4)cn3)cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cc21
InChIInChI=1S/C38H41FN8O3/c1-43-23-41-37-31(42-36-7-6-27(19-40-36)44-8-10-45(11-9-44)28-21-50-22-28)14-25(16-34(37)43)29-17-26(39)18-33(30(29)20-48)47-13-12-46-32-5-3-2-4-24(32)15-35(46)38(47)49/h6-7,14-19,23,28,48H,2-5,8-13,20-22H2,1H3,(H,40,42)
InChIKeyUFSBYKWQRBYQFV-UHFFFAOYSA-N
XLogP4.87
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.80
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 71556982) is 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cnc2c(Nc3ccc(N4CCN(C5COC5)CC4)cn3)cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cc21.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is UFSBYKWQRBYQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN8O3/c1-43-23-41-37-31(42-36-7-6-27(19-40-36)44-8-10-45(11-9-44)28-21-50-22-28)14-25(16-34(37)43)29-17-26(39)18-33(30(29)20-48)47-13-12-46-32-5-3-2-4-24(32)15-35(46)38(47)49/h6-7,14-19,23,28,48H,2-5,8-13,20-22H2,1H3,(H,40,42).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 676.80 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[3-methyl-7-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]benzimidazol-5-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 71556982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).