4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide

C22H19F2N5O3 — CID 130228934

IUPAC4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(-n2cc(-c3cc4cc(F)c(F)cc4[nH]c3=O)nn2)cc1
InChIInChI=1S/C22H19F2N5O3/c1-28(7-8-32-2)22(31)13-3-5-15(6-4-13)29-12-20(26-27-29)16-9-14-10-17(23)18(24)11-19(14)25-21(16)30/h3-6,9-12H,7-8H2,1-2H3,(H,25,30)
InChIKeyXJEFVPYNCPBAMF-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.77
Rot. Bonds6

About 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide

4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 130228934) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID130228934
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(-n2cc(-c3cc4cc(F)c(F)cc4[nH]c3=O)nn2)cc1
InChIInChI=1S/C22H19F2N5O3/c1-28(7-8-32-2)22(31)13-3-5-15(6-4-13)29-12-20(26-27-29)16-9-14-10-17(23)18(24)11-19(14)25-21(16)30/h3-6,9-12H,7-8H2,1-2H3,(H,25,30)
InChIKeyXJEFVPYNCPBAMF-UHFFFAOYSA-N
XLogP2.77
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(6-fluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 130228264
3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one
CID 130228207
3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride
CID 130228571
3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228336
6-fluoro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228268
3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228458
3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-7-fluoro-1H-quinolin-2-one
CID 130228445
3-[1-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 137439166
6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228707
3-[1-[4-(2-hydroxypropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228284
6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228933
3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride
CID 137423203

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide (CID 130228934) is 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1ccc(-n2cc(-c3cc4cc(F)c(F)cc4[nH]c3=O)nn2)cc1.
What is the InChIKey of 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is XJEFVPYNCPBAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-28(7-8-32-2)22(31)13-3-5-15(6-4-13)29-12-20(26-27-29)16-9-14-10-17(23)18(24)11-19(14)25-21(16)30/h3-6,9-12H,7-8H2,1-2H3,(H,25,30).
What are the key properties of 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 439.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)triazol-1-yl]-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 130228934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).