4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide

C34H39FN6O2 — CID 170639914

IUPAC4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide
SMILESCC(=O)CCCCCCCCCCNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5c(c4)C=CCN5)n3n2)cc1F
InChIInChI=1S/C34H39FN6O2/c1-24(42)11-8-6-4-2-3-5-7-9-17-37-33(43)29-15-14-27(21-30(29)35)32-23-39-34-38-22-28(41(34)40-32)20-25-13-16-31-26(19-25)12-10-18-36-31/h10,12-16,19,21-23,36H,2-9,11,17-18,20H2,1H3,(H,37,43)
InChIKeyTXKPSLNVKSXPPX-UHFFFAOYSA-N
MW582.72 g/mol
LogP6.79
Rot. Bonds15

About 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide

4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide (PubChem CID 170639914) has the molecular formula C34H39FN6O2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide.

Molecular Properties

Compound Name4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide
PubChem CID170639914
Molecular FormulaC34H39FN6O2
Molecular Weight582.72 g/mol
Exact Mass582.31
IUPAC Name4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide
SMILESCC(=O)CCCCCCCCCCNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5c(c4)C=CCN5)n3n2)cc1F
InChIInChI=1S/C34H39FN6O2/c1-24(42)11-8-6-4-2-3-5-7-9-17-37-33(43)29-15-14-27(21-30(29)35)32-23-39-34-38-22-28(41(34)40-32)20-25-13-16-31-26(19-25)12-10-18-36-31/h10,12-16,19,21-23,36H,2-9,11,17-18,20H2,1H3,(H,37,43)
InChIKeyTXKPSLNVKSXPPX-UHFFFAOYSA-N
XLogP6.79
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-propyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 134566434
2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420921
N-cyclopropyl-2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420970
6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid
CID 172509870
2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride
CID 67027449
4-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide
CID 123942315
2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide
CID 166940190
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
CID 122179445
[3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate
CID 142797353
6-[[2-fluoro-4-(4-methylphenyl)benzoyl]amino]hexanoic acid
CID 119220141
6-[[2-(3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline
CID 141215044
trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol
CID 166562842

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide?
The IUPAC name of 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide (CID 170639914) is 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide.
What is the SMILES notation for 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide?
The canonical SMILES for 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide is CC(=O)CCCCCCCCCCNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5c(c4)C=CCN5)n3n2)cc1F.
What is the InChIKey of 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide?
The InChIKey is TXKPSLNVKSXPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O2/c1-24(42)11-8-6-4-2-3-5-7-9-17-37-33(43)29-15-14-27(21-30(29)35)32-23-39-34-38-22-28(41(34)40-32)20-25-13-16-31-26(19-25)12-10-18-36-31/h10,12-16,19,21-23,36H,2-9,11,17-18,20H2,1H3,(H,37,43).
What are the key properties of 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide?
4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide has a molecular weight of 582.72 g/mol, XLogP of 6.79, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1,2-dihydroquinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-2-fluoro-N-(11-oxododecyl)benzamide is sourced from PubChem (CID 170639914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).