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-10-one

C37H41FN6O4 — CID 123721253

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-10-one
SMILESCn1cc(-c2cc(F)cc(N3C=C4C(=O)C5=C(CCCC5)N4CC3)c2CO)nc(Nc2ccc(C3CCN(C4COC4)CC3)cc2)c1=O
InChIInChI=1S/C37H41FN6O4/c1-41-18-31(40-36(37(41)47)39-26-8-6-23(7-9-26)24-10-12-42(13-11-24)27-21-48-22-27)29-16-25(38)17-33(30(29)20-45)43-14-15-44-32-5-3-2-4-28(32)35(46)34(44)19-43/h6-9,16-19,24,27,45H,2-5,10-15,20-22H2,1H3,(H,39,40)
InChIKeyOZJSCSURHJSXNN-UHFFFAOYSA-N
MW652.77 g/mol
LogP4.77
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-10-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-10-one (PubChem CID 123721253) 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-10-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-10-one
PubChem CID123721253
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-10-one
SMILESCn1cc(-c2cc(F)cc(N3C=C4C(=O)C5=C(CCCC5)N4CC3)c2CO)nc(Nc2ccc(C3CCN(C4COC4)CC3)cc2)c1=O
InChIInChI=1S/C37H41FN6O4/c1-41-18-31(40-36(37(41)47)39-26-8-6-23(7-9-26)24-10-12-42(13-11-24)27-21-48-22-27)29-16-25(38)17-33(30(29)20-45)43-14-15-44-32-5-3-2-4-28(32)35(46)34(44)19-43/h6-9,16-19,24,27,45H,2-5,10-15,20-22H2,1H3,(H,39,40)
InChIKeyOZJSCSURHJSXNN-UHFFFAOYSA-N
XLogP4.77
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.77
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-10-one with MolForge

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Related Compounds

2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
CID 123757963
2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
CID 123695983
2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
CID 118893474
[4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 86661256
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 143920129
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44601200
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 59138920
2-[2-ethyl-5-fluoro-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043926
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 59138928
2-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 86684155
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234132
[4-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684366

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-10-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-10-one (CID 123721253) 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-10-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-10-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-10-one is Cn1cc(-c2cc(F)cc(N3C=C4C(=O)C5=C(CCCC5)N4CC3)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-10-one?
The InChIKey is OZJSCSURHJSXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O4/c1-41-18-31(40-36(37(41)47)39-26-8-6-23(7-9-26)24-10-12-42(13-11-24)27-21-48-22-27)29-16-25(38)17-33(30(29)20-45)43-14-15-44-32-5-3-2-4-28(32)35(46)34(44)19-43/h6-9,16-19,24,27,45H,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-10-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-10-one has a molecular weight of 652.77 g/mol, XLogP of 4.77, 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-[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-10-one is sourced from PubChem (CID 123721253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).