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

C38H42F2N6O4 — CID 90328422

IUPAC[4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C)C(CF)C4)cc3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C38H42F2N6O4/c1-24(47)50-23-32-31(18-27(40)19-35(32)46-15-14-45-34-7-5-4-6-25(34)17-36(45)38(46)49)26-16-33(37(48)43(3)21-26)41-28-8-10-29(11-9-28)44-13-12-42(2)30(20-39)22-44/h8-11,16-19,21,30,41H,4-7,12-15,20,22-23H2,1-3H3
InChIKeyABRUGKZZUVLCHA-UHFFFAOYSA-N
MW684.79 g/mol
LogP5.43
Rot. Bonds8

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

[4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (PubChem CID 90328422) has the molecular formula C38H42F2N6O4 and a molecular weight of 684.79 g/mol. Its IUPAC name is [4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
PubChem CID90328422
Molecular FormulaC38H42F2N6O4
Molecular Weight684.79 g/mol
Exact Mass684.32
IUPAC Name[4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C)C(CF)C4)cc3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C38H42F2N6O4/c1-24(47)50-23-32-31(18-27(40)19-35(32)46-15-14-45-34-7-5-4-6-25(34)17-36(45)38(46)49)26-16-33(37(48)43(3)21-26)41-28-8-10-29(11-9-28)44-13-12-42(2)30(20-39)22-44/h8-11,16-19,21,30,41H,4-7,12-15,20,22-23H2,1-3H3
InChIKeyABRUGKZZUVLCHA-UHFFFAOYSA-N
XLogP5.43
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The IUPAC name of [4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (CID 90328422) is [4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The canonical SMILES for [4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C)C(CF)C4)cc3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of [4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The InChIKey is ABRUGKZZUVLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N6O4/c1-24(47)50-23-32-31(18-27(40)19-35(32)46-15-14-45-34-7-5-4-6-25(34)17-36(45)38(46)49)26-16-33(37(48)43(3)21-26)41-28-8-10-29(11-9-28)44-13-12-42(2)30(20-39)22-44/h8-11,16-19,21,30,41H,4-7,12-15,20,22-23H2,1-3H3.
What are the key properties of [4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
[4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate has a molecular weight of 684.79 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 90328422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).