2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C37H41FN6O4 — CID 54596455

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)nc(Nc2ccc(C3CCN(C4COC4)CC3)cc2)c1=O
InChIInChI=1S/C37H41FN6O4/c1-41-19-31(40-35(37(41)47)39-27-8-6-23(7-9-27)24-10-12-42(13-11-24)28-21-48-22-28)29-17-26(38)18-33(30(29)20-45)44-15-14-43-32-5-3-2-4-25(32)16-34(43)36(44)46/h6-9,16-19,24,28,45H,2-5,10-15,20-22H2,1H3,(H,39,40)
InChIKeyFDVOHNAGTLPCTJ-UHFFFAOYSA-N
MW652.77 g/mol
LogP4.74
Rot. Bonds7

About 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54596455) has the molecular formula C37H41FN6O4 and a molecular weight of 652.77 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54596455
Molecular FormulaC37H41FN6O4
Molecular Weight652.77 g/mol
Exact Mass652.32
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)nc(Nc2ccc(C3CCN(C4COC4)CC3)cc2)c1=O
InChIInChI=1S/C37H41FN6O4/c1-41-19-31(40-35(37(41)47)39-27-8-6-23(7-9-27)24-10-12-42(13-11-24)28-21-48-22-28)29-17-26(38)18-33(30(29)20-45)44-15-14-43-32-5-3-2-4-25(32)16-34(43)36(44)46/h6-9,16-19,24,28,45H,2-5,10-15,20-22H2,1H3,(H,39,40)
InChIKeyFDVOHNAGTLPCTJ-UHFFFAOYSA-N
XLogP4.74
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.77
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-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-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-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-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54596455) is 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-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-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-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-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)nc(Nc2ccc(C3CCN(C4COC4)CC3)cc2)c1=O.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is FDVOHNAGTLPCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O4/c1-41-19-31(40-35(37(41)47)39-27-8-6-23(7-9-27)24-10-12-42(13-11-24)28-21-48-22-28)29-17-26(38)18-33(30(29)20-45)44-15-14-43-32-5-3-2-4-25(32)16-34(43)36(44)46/h6-9,16-19,24,28,45H,2-5,10-15,20-22H2,1H3,(H,39,40).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 652.77 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 54596455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).