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

C38H42FN7O5 — CID 67016152

IUPAC[3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate
SMILESCn1cc(CC(=O)OCc2cccc(F)c2N2CCn3c(cc4c3CCCC4)C2=O)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIInChI=1S/C38H42FN7O5/c1-42-21-25(17-31(37(42)48)41-34-10-9-28(20-40-34)43-11-13-44(14-12-43)29-23-50-24-29)18-35(47)51-22-27-6-4-7-30(39)36(27)46-16-15-45-32-8-3-2-5-26(32)19-33(45)38(46)49/h4,6-7,9-10,17,19-21,29H,2-3,5,8,11-16,18,22-24H2,1H3,(H,40,41)
InChIKeyQMLRVLVDSLFLBM-UHFFFAOYSA-N
MW695.80 g/mol
LogP3.81
Rot. Bonds9

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

[3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate (PubChem CID 67016152) has the molecular formula C38H42FN7O5 and a molecular weight of 695.80 g/mol. Its IUPAC name is [3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate.

Molecular Properties

Compound Name[3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate
PubChem CID67016152
Molecular FormulaC38H42FN7O5
Molecular Weight695.80 g/mol
Exact Mass695.32
IUPAC Name[3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate
SMILESCn1cc(CC(=O)OCc2cccc(F)c2N2CCn3c(cc4c3CCCC4)C2=O)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIInChI=1S/C38H42FN7O5/c1-42-21-25(17-31(37(42)48)41-34-10-9-28(20-40-34)43-11-13-44(14-12-43)29-23-50-24-29)18-35(47)51-22-27-6-4-7-30(39)36(27)46-16-15-45-32-8-3-2-5-26(32)19-33(45)38(46)49/h4,6-7,9-10,17,19-21,29H,2-3,5,8,11-16,18,22-24H2,1H3,(H,40,41)
InChIKeyQMLRVLVDSLFLBM-UHFFFAOYSA-N
XLogP3.81
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate?
The IUPAC name of [3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate (CID 67016152) is [3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate.
What is the SMILES notation for [3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate?
The canonical SMILES for [3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate is Cn1cc(CC(=O)OCc2cccc(F)c2N2CCn3c(cc4c3CCCC4)C2=O)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O.
What is the InChIKey of [3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate?
The InChIKey is QMLRVLVDSLFLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN7O5/c1-42-21-25(17-31(37(42)48)41-34-10-9-28(20-40-34)43-11-13-44(14-12-43)29-23-50-24-29)18-35(47)51-22-27-6-4-7-30(39)36(27)46-16-15-45-32-8-3-2-5-26(32)19-33(45)38(46)49/h4,6-7,9-10,17,19-21,29H,2-3,5,8,11-16,18,22-24H2,1H3,(H,40,41).
What are the key properties of [3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate?
[3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate has a molecular weight of 695.80 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl 2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]acetate is sourced from PubChem (CID 67016152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).