4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C27H28FN3O5 — CID 166701612

IUPAC4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1Cc2c(OCCCCOc3ccnc4ccccc34)cc(F)cc2C1=O
InChIInChI=1S/C27H28FN3O5/c1-29-26(33)9-8-19(17-32)31-16-22-21(27(31)34)14-18(28)15-25(22)36-13-5-4-12-35-24-10-11-30-23-7-3-2-6-20(23)24/h2-3,6-7,10-11,14-15,17,19H,4-5,8-9,12-13,16H2,1H3,(H,29,33)
InChIKeyQYZAVHXPEAZGNT-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.66
Rot. Bonds12

About 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166701612) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID166701612
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Name4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1Cc2c(OCCCCOc3ccnc4ccccc34)cc(F)cc2C1=O
InChIInChI=1S/C27H28FN3O5/c1-29-26(33)9-8-19(17-32)31-16-22-21(27(31)34)14-18(28)15-25(22)36-13-5-4-12-35-24-10-11-30-23-7-3-2-6-20(23)24/h2-3,6-7,10-11,14-15,17,19H,4-5,8-9,12-13,16H2,1H3,(H,29,33)
InChIKeyQYZAVHXPEAZGNT-UHFFFAOYSA-N
XLogP3.66
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166701612) is 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2c(OCCCCOc3ccnc4ccccc34)cc(F)cc2C1=O.
What is the InChIKey of 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is QYZAVHXPEAZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-29-26(33)9-8-19(17-32)31-16-22-21(27(31)34)14-18(28)15-25(22)36-13-5-4-12-35-24-10-11-30-23-7-3-2-6-20(23)24/h2-3,6-7,10-11,14-15,17,19H,4-5,8-9,12-13,16H2,1H3,(H,29,33).
What are the key properties of 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 493.54 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166701612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).