N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide

C25H25FN2O2 — CID 68731637

IUPACN-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide
SMILESCCC#CCCCCOc1cccc(N(C)C(=O)c2ccc3ncccc3c2)c1F
InChIInChI=1S/C25H25FN2O2/c1-3-4-5-6-7-8-17-30-23-13-9-12-22(24(23)26)28(2)25(29)20-14-15-21-19(18-20)11-10-16-27-21/h9-16,18H,3,6-8,17H2,1-2H3
InChIKeyCKOFBBQGCJGFCH-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.61
Rot. Bonds7

About N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide

N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide (PubChem CID 68731637) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide
PubChem CID68731637
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC NameN-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide
SMILESCCC#CCCCCOc1cccc(N(C)C(=O)c2ccc3ncccc3c2)c1F
InChIInChI=1S/C25H25FN2O2/c1-3-4-5-6-7-8-17-30-23-13-9-12-22(24(23)26)28(2)25(29)20-14-15-21-19(18-20)11-10-16-27-21/h9-16,18H,3,6-8,17H2,1-2H3
InChIKeyCKOFBBQGCJGFCH-UHFFFAOYSA-N
XLogP5.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-3-hept-6-ynoxyphenyl)-N-methylquinoline-6-carboxamide
CID 87552866
N-(2-fluoro-3-hept-3-ynoxyphenyl)-N-methylquinoline-6-carboxamide
CID 68732778
N-(2-fluoro-3-hex-2-enoxyphenyl)-N-methylquinoline-6-carboxamide
CID 68734704
N-(2-fluoro-3-oct-2-enoxyphenyl)-N-methylquinoline-6-carboxamide
CID 68732097
N-(3-hex-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide
CID 87554261
N-(3-hex-4-ynoxyphenyl)-N-methylquinoline-6-carboxamide
CID 68732695
N-(2-fluoro-3-octoxyphenyl)quinoline-6-carboxamide
CID 143859417
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734840
N-methyl-N-(3-oct-7-enoxyphenyl)quinoline-6-carboxamide
CID 68733496
N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide
CID 68733091
N-[(2-fluoro-3-hept-2-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68733437
N-(5-chloropentyl)-N-methylquinoline-6-carboxamide
CID 107205485

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide?
The IUPAC name of N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide (CID 68731637) is N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide.
What is the SMILES notation for N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide?
The canonical SMILES for N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide is CCC#CCCCCOc1cccc(N(C)C(=O)c2ccc3ncccc3c2)c1F.
What is the InChIKey of N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide?
The InChIKey is CKOFBBQGCJGFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-3-4-5-6-7-8-17-30-23-13-9-12-22(24(23)26)28(2)25(29)20-14-15-21-19(18-20)11-10-16-27-21/h9-16,18H,3,6-8,17H2,1-2H3.
What are the key properties of N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide?
N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-oct-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 68731637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).