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

C36H40FN7O4 — CID 140573926

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

[2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate (PubChem CID 140573926) has the molecular formula C36H40FN7O4 and a molecular weight of 653.76 g/mol. Its IUPAC name is [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate
• PubChem CID: 140573926
• Molecular Formula: C36H40FN7O4
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.31
• IUPAC Name: [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccccc1N1C(=O)c2cc3c(n2C(F)C1c1cc(Nc2ccc(N4CCN(C)CC4)cn2)c(=O)n(C)c1)CCCC3
• InChI: InChI=1S/C36H40FN7O4/c1-23(45)48-22-25-9-5-7-11-30(25)44-33(34(37)43-29-10-6-4-8-24(29)19-31(43)36(44)47)26-18-28(35(46)41(3)21-26)39-32-13-12-27(20-38-32)42-16-14-40(2)15-17-42/h5,7,9,11-13,18-21,33-34H,4,6,8,10,14-17,22H2,1-3H3,(H,38,39)
• InChIKey: YFFXJYDSSZMFLV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 104.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate?

The IUPAC name of [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate (CID 140573926) is [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate.

What is the SMILES notation for [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate?

The canonical SMILES for [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate is CC(=O)OCc1ccccc1N1C(=O)c2cc3c(n2C(F)C1c1cc(Nc2ccc(N4CCN(C)CC4)cn2)c(=O)n(C)c1)CCCC3.

What is the InChIKey of [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate?

The InChIKey is YFFXJYDSSZMFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN7O4/c1-23(45)48-22-25-9-5-7-11-30(25)44-33(34(37)43-29-10-6-4-8-24(29)19-31(43)36(44)47)26-18-28(35(46)41(3)21-26)39-32-13-12-27(20-38-32)42-16-14-40(2)15-17-42/h5,7,9,11-13,18-21,33-34H,4,6,8,10,14-17,22H2,1-3H3,(H,38,39).

What are the key properties of [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate?

[2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate has a molecular weight of 653.76 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 140573926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).