(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide

C35H50F2N2O7 — CID 158150849

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide
SMILESCC.CNC(=O)CCCCC(=O)C1(F)C#CCCCCC1.O=C(CCCCC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22FNO5.C15H22FNO2.C2H6/c19-18(12-6-2-1-3-7-13-18)14(21)8-4-5-9-17(24)25-20-15(22)10-11-16(20)23;1-17-14(19)10-6-5-9-13(18)15(16)11-7-3-2-4-8-12-15;1-2/h1-6,8-12H2;2-7,9-11H2,1H3,(H,17,19);1-2H3
InChIKeyFVBZMOQNSXQJNP-UHFFFAOYSA-N
MW648.79 g/mol
LogP5.96
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide

(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide (PubChem CID 158150849) has the molecular formula C35H50F2N2O7 and a molecular weight of 648.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide
PubChem CID158150849
Molecular FormulaC35H50F2N2O7
Molecular Weight648.79 g/mol
Exact Mass648.36
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide
SMILESCC.CNC(=O)CCCCC(=O)C1(F)C#CCCCCC1.O=C(CCCCC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22FNO5.C15H22FNO2.C2H6/c19-18(12-6-2-1-3-7-13-18)14(21)8-4-5-9-17(24)25-20-15(22)10-11-16(20)23;1-17-14(19)10-6-5-9-13(18)15(16)11-7-3-2-4-8-12-15;1-2/h1-6,8-12H2;2-7,9-11H2,1H3,(H,17,19);1-2H3
InChIKeyFVBZMOQNSXQJNP-UHFFFAOYSA-N
XLogP5.96
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide (CID 158150849) is (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide is CC.CNC(=O)CCCCC(=O)C1(F)C#CCCCCC1.O=C(CCCCC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide?
The InChIKey is FVBZMOQNSXQJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO5.C15H22FNO2.C2H6/c19-18(12-6-2-1-3-7-13-18)14(21)8-4-5-9-17(24)25-20-15(22)10-11-16(20)23;1-17-14(19)10-6-5-9-13(18)15(16)11-7-3-2-4-8-12-15;1-2/h1-6,8-12H2;2-7,9-11H2,1H3,(H,17,19);1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide?
(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide has a molecular weight of 648.79 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;ethane;6-(1-fluorocyclooct-2-yn-1-yl)-N-methyl-6-oxohexanamide is sourced from PubChem (CID 158150849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).