N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid

C21H19F2N3O3 — CID 175350512

IUPACN-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)/N=C/N(C)C.O=C(O)c1nccc2ccc(F)cc12
InChIInChI=1S/C11H13FN2O.C10H6FNO2/c1-8-4-5-9(12)6-10(8)11(15)13-7-14(2)3;11-7-2-1-6-3-4-12-9(10(13)14)8(6)5-7/h4-7H,1-3H3;1-5H,(H,13,14)/b13-7+;
InChIKeyKVWOGPFSBUADJE-FTPOTTDRSA-N
MW399.40 g/mol
LogP3.94
Rot. Bonds3

About N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid

N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid (PubChem CID 175350512) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound NameN-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid
PubChem CID175350512
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)/N=C/N(C)C.O=C(O)c1nccc2ccc(F)cc12
InChIInChI=1S/C11H13FN2O.C10H6FNO2/c1-8-4-5-9(12)6-10(8)11(15)13-7-14(2)3;11-7-2-1-6-3-4-12-9(10(13)14)8(6)5-7/h4-7H,1-3H3;1-5H,(H,13,14)/b13-7+;
InChIKeyKVWOGPFSBUADJE-FTPOTTDRSA-N
XLogP3.94
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Isoquinoline-3-carboxylic acid
CID 124656
Isoquinoline-1-carboxylic acid
CID 68092
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288249
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288263
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
6-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 68288237
1-Phenylisoquinoline-3-carboxylic acid
CID 407896
Isoquinoline-3-carboxylate
CID 6932021
7-Fluoro-3-isoquinolinecarboxylic acid
CID 23087869
5-(4-Fluorophenyl)pyridine-2-carboxylic acid
CID 23120510
6-Fluoroisoquinoline-3-carboxylic acid
CID 68549725

Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid?
The IUPAC name of N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid (CID 175350512) is N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid.
What is the SMILES notation for N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid?
The canonical SMILES for N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid is Cc1ccc(F)cc1C(=O)/N=C/N(C)C.O=C(O)c1nccc2ccc(F)cc12.
What is the InChIKey of N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid?
The InChIKey is KVWOGPFSBUADJE-FTPOTTDRSA-N. The full InChI is InChI=1S/C11H13FN2O.C10H6FNO2/c1-8-4-5-9(12)6-10(8)11(15)13-7-14(2)3;11-7-2-1-6-3-4-12-9(10(13)14)8(6)5-7/h4-7H,1-3H3;1-5H,(H,13,14)/b13-7+;.
What are the key properties of N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid?
N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminomethylidene)-5-fluoro-2-methylbenzamide;7-fluoroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 175350512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).