3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid

C21H18FN3O4 — CID 108802578

IUPAC3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C21H18FN3O4/c1-12-10-17(16-11-14(22)4-7-18(16)24-12)21(29)25-15-5-2-13(3-6-15)20(28)23-9-8-19(26)27/h2-7,10-11H,8-9H2,1H3,(H,23,28)(H,25,29)(H,26,27)
InChIKeyHTHFFUZSBOJNRM-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.14
Rot. Bonds6

About 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid

3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid (PubChem CID 108802578) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid
PubChem CID108802578
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C21H18FN3O4/c1-12-10-17(16-11-14(22)4-7-18(16)24-12)21(29)25-15-5-2-13(3-6-15)20(28)23-9-8-19(26)27/h2-7,10-11H,8-9H2,1H3,(H,23,28)(H,25,29)(H,26,27)
InChIKeyHTHFFUZSBOJNRM-UHFFFAOYSA-N
XLogP3.14
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623
butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
CID 108802532
6-fluoro-N'-(4-fluorobenzoyl)-2-methylquinoline-4-carbohydrazide
CID 4732337
dimethyl 5-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzene-1,3-dicarboxylate
CID 4732272
6-fluoro-N-(3-hydroxyphenyl)-2-methylquinoline-4-carboxamide
CID 108789542
6-fluoro-2-methyl-N-(4-morpholin-4-ylphenyl)quinoline-4-carboxamide
CID 108802559
6-fluoro-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-4-carboxamide
CID 108802554
2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]pentanedioic acid
CID 108789630
6-fluoro-N-(2-hydroxypropyl)-2-methylquinoline-4-carboxamide
CID 110489253
6-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 4732250
6-fluoro-2-methyl-N-(4-piperidin-1-ylsulfonylphenyl)quinoline-4-carboxamide
CID 108802533
2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5-iodobenzoic acid
CID 108789589

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid (CID 108802578) is 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)c2cc(F)ccc2n1.
What is the InChIKey of 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is HTHFFUZSBOJNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-12-10-17(16-11-14(22)4-7-18(16)24-12)21(29)25-15-5-2-13(3-6-15)20(28)23-9-8-19(26)27/h2-7,10-11H,8-9H2,1H3,(H,23,28)(H,25,29)(H,26,27).
What are the key properties of 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 395.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 108802578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).