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

C35H39FN8O4 — CID 54596959

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)nn2)c1=O
InChIInChI=1S/C35H39FN8O4/c1-40-18-23(14-28(34(40)46)37-32-6-7-33(39-38-32)42-10-8-41(9-11-42)25-20-48-21-25)26-16-24(36)17-30(27(26)19-45)44-13-12-43-29-5-3-2-4-22(29)15-31(43)35(44)47/h6-7,14-18,25,45H,2-5,8-13,19-21H2,1H3,(H,37,38)
InChIKeyIAAPHKJSOGOJJM-UHFFFAOYSA-N
MW654.75 g/mol
LogP3.08
Rot. Bonds7

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

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54596959) has the molecular formula C35H39FN8O4 and a molecular weight of 654.75 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54596959
Molecular FormulaC35H39FN8O4
Molecular Weight654.75 g/mol
Exact Mass654.31
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)nn2)c1=O
InChIInChI=1S/C35H39FN8O4/c1-40-18-23(14-28(34(40)46)37-32-6-7-33(39-38-32)42-10-8-41(9-11-42)25-20-48-21-25)26-16-24(36)17-30(27(26)19-45)44-13-12-43-29-5-3-2-4-22(29)15-31(43)35(44)47/h6-7,14-18,25,45H,2-5,8-13,19-21H2,1H3,(H,37,38)
InChIKeyIAAPHKJSOGOJJM-UHFFFAOYSA-N
XLogP3.08
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54596959) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)nn2)c1=O.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is IAAPHKJSOGOJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O4/c1-40-18-23(14-28(34(40)46)37-32-6-7-33(39-38-32)42-10-8-41(9-11-42)25-20-48-21-25)26-16-24(36)17-30(27(26)19-45)44-13-12-43-29-5-3-2-4-22(29)15-31(43)35(44)47/h6-7,14-18,25,45H,2-5,8-13,19-21H2,1H3,(H,37,38).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 654.75 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 54596959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).