N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide

C25H27FN2O2 — CID 68734840

IUPACN-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
SMILESCC=CCCCCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1F
InChIInChI=1S/C25H27FN2O2/c1-2-3-4-5-6-7-16-30-23-12-8-10-21(24(23)26)18-28-25(29)20-13-14-22-19(17-20)11-9-15-27-22/h2-3,8-15,17H,4-7,16,18H2,1H3,(H,28,29)
InChIKeyAHILVCKDVQAHEG-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.82
Rot. Bonds10

About N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide

N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide (PubChem CID 68734840) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
PubChem CID68734840
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC NameN-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
SMILESCC=CCCCCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1F
InChIInChI=1S/C25H27FN2O2/c1-2-3-4-5-6-7-16-30-23-12-8-10-21(24(23)26)18-28-25(29)20-13-14-22-19(17-20)11-9-15-27-22/h2-3,8-15,17H,4-7,16,18H2,1H3,(H,28,29)
InChIKeyAHILVCKDVQAHEG-UHFFFAOYSA-N
XLogP5.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluoro-3-hept-2-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68733437
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 90736257
N-[(3-hept-5-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68732822
N-[(2-fluoro-3-phenoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192109
N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734738
N-[[2-(2-methoxyphenoxy)-3-pyridinyl]methyl]quinoline-6-carboxamide
CID 56738127
N-(2-fluoro-3-octoxyphenyl)quinoline-6-carboxamide
CID 143859417
N-[(2,6-dimethoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192099
N-[[3-[(E)-but-2-enoxy]-2-fluorophenyl]methyl]-1,5-naphthyridine-2-carboxamide
CID 143837278
N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide
CID 68781419
N-[(2-fluoro-3-oct-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91598374
2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66844010

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide?
The IUPAC name of N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide (CID 68734840) is N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide?
The canonical SMILES for N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide is CC=CCCCCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1F.
What is the InChIKey of N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide?
The InChIKey is AHILVCKDVQAHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-2-3-4-5-6-7-16-30-23-12-8-10-21(24(23)26)18-28-25(29)20-13-14-22-19(17-20)11-9-15-27-22/h2-3,8-15,17H,4-7,16,18H2,1H3,(H,28,29).
What are the key properties of N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide?
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide is sourced from PubChem (CID 68734840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).