2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C34H37FN6O3 — CID 58044272

IUPAC2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCc1c(-c2cc(Nc3ccc(OC4CN(C)C4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C34H37FN6O3/c1-4-26-27(15-23(35)16-30(26)41-12-11-40-29-8-6-5-7-21(29)14-31(40)34(41)43)22-13-28(33(42)39(3)18-22)37-32-10-9-24(17-36-32)44-25-19-38(2)20-25/h9-10,13-18,25H,4-8,11-12,19-20H2,1-3H3,(H,36,37)
InChIKeyYQNMIZMKNLGFNG-UHFFFAOYSA-N
MW596.71 g/mol
LogP4.93
Rot. Bonds7

About 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58044272) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID58044272
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC Name2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCc1c(-c2cc(Nc3ccc(OC4CN(C)C4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C34H37FN6O3/c1-4-26-27(15-23(35)16-30(26)41-12-11-40-29-8-6-5-7-21(29)14-31(40)34(41)43)22-13-28(33(42)39(3)18-22)37-32-10-9-24(17-36-32)44-25-19-38(2)20-25/h9-10,13-18,25H,4-8,11-12,19-20H2,1-3H3,(H,36,37)
InChIKeyYQNMIZMKNLGFNG-UHFFFAOYSA-N
XLogP4.93
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]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-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58044272) is 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]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-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CCc1c(-c2cc(Nc3ccc(OC4CN(C)C4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is YQNMIZMKNLGFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-4-26-27(15-23(35)16-30(26)41-12-11-40-29-8-6-5-7-21(29)14-31(40)34(41)43)22-13-28(33(42)39(3)18-22)37-32-10-9-24(17-36-32)44-25-19-38(2)20-25/h9-10,13-18,25H,4-8,11-12,19-20H2,1-3H3,(H,36,37).
What are the key properties of 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 596.71 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58044272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).