4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide

C25H19FN4O2 — CID 123632099

IUPAC4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide
SMILES[C-]#[N+]c1ccc(CCc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1
InChIInChI=1S/C25H19FN4O2/c1-28-24-10-6-16(14-29-24)4-3-15-5-8-19-20(13-23(25(27)31)30-22(19)11-15)18-9-7-17(32-2)12-21(18)26/h5-14H,3-4H2,2H3,(H2,27,31)
InChIKeyYVVYXOQGXOJEMV-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.88
Rot. Bonds6

About 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide

4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide (PubChem CID 123632099) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide
PubChem CID123632099
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide
SMILES[C-]#[N+]c1ccc(CCc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1
InChIInChI=1S/C25H19FN4O2/c1-28-24-10-6-16(14-29-24)4-3-15-5-8-19-20(13-23(25(27)31)30-22(19)11-15)18-9-7-17(32-2)12-21(18)26/h5-14H,3-4H2,2H3,(H2,27,31)
InChIKeyYVVYXOQGXOJEMV-UHFFFAOYSA-N
XLogP4.88
TPSA82.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide (CID 123632099) is 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide is [C-]#[N+]c1ccc(CCc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide?
The InChIKey is YVVYXOQGXOJEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c1-28-24-10-6-16(14-29-24)4-3-15-5-8-19-20(13-23(25(27)31)30-22(19)11-15)18-9-7-17(32-2)12-21(18)26/h5-14H,3-4H2,2H3,(H2,27,31).
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide?
4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide is sourced from PubChem (CID 123632099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).