N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide

C26H21FN4O2 — CID 122431684

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc12
InChIInChI=1S/C26H21FN4O2/c1-2-33-24-14-22(16-7-10-18(27)11-8-16)29-23-13-17(9-12-19(23)24)26(32)28-15-25-30-20-5-3-4-6-21(20)31-25/h3-14H,2,15H2,1H3,(H,28,32)(H,30,31)
InChIKeyJCGZFVKKPNAEJA-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.25
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide (PubChem CID 122431684) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
PubChem CID122431684
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc12
InChIInChI=1S/C26H21FN4O2/c1-2-33-24-14-22(16-7-10-18(27)11-8-16)29-23-13-17(9-12-19(23)24)26(32)28-15-25-30-20-5-3-4-6-21(20)31-25/h3-14H,2,15H2,1H3,(H,28,32)(H,30,31)
InChIKeyJCGZFVKKPNAEJA-UHFFFAOYSA-N
XLogP5.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide (CID 122431684) is N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc12.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
The InChIKey is JCGZFVKKPNAEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-2-33-24-14-22(16-7-10-18(27)11-8-16)29-23-13-17(9-12-19(23)24)26(32)28-15-25-30-20-5-3-4-6-21(20)31-25/h3-14H,2,15H2,1H3,(H,28,32)(H,30,31).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide is sourced from PubChem (CID 122431684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).