ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C42H40F2N2O8 — CID 162042006

IUPACethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(F)cc1.O=C(CCC(=O)N1Cc2ccccc2CC1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4.C20H18FNO4/c1-2-28-22(27)19-13-16-5-3-4-6-17(16)14-24(19)21(26)12-11-20(25)15-7-9-18(23)10-8-15;21-16-7-5-13(6-8-16)18(23)9-10-19(24)22-12-15-4-2-1-3-14(15)11-17(22)20(25)26/h3-10,19H,2,11-14H2,1H3;1-8,17H,9-12H2,(H,25,26)
InChIKeyYXKBIRUMMXFXRG-UHFFFAOYSA-N
MW738.78 g/mol
LogP6.13
Rot. Bonds11

About ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 162042006) has the molecular formula C42H40F2N2O8 and a molecular weight of 738.78 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID162042006
Molecular FormulaC42H40F2N2O8
Molecular Weight738.78 g/mol
Exact Mass738.28
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(F)cc1.O=C(CCC(=O)N1Cc2ccccc2CC1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4.C20H18FNO4/c1-2-28-22(27)19-13-16-5-3-4-6-17(16)14-24(19)21(26)12-11-20(25)15-7-9-18(23)10-8-15;21-16-7-5-13(6-8-16)18(23)9-10-19(24)22-12-15-4-2-1-3-14(15)11-17(22)20(25)26/h3-10,19H,2,11-14H2,1H3;1-8,17H,9-12H2,(H,25,26)
InChIKeyYXKBIRUMMXFXRG-UHFFFAOYSA-N
XLogP6.13
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.78
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-N-[(2S)-4-amino-1-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134312051
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 142299509
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196194

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 162042006) is ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(F)cc1.O=C(CCC(=O)N1Cc2ccccc2CC1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YXKBIRUMMXFXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4.C20H18FNO4/c1-2-28-22(27)19-13-16-5-3-4-6-17(16)14-24(19)21(26)12-11-20(25)15-7-9-18(23)10-8-15;21-16-7-5-13(6-8-16)18(23)9-10-19(24)22-12-15-4-2-1-3-14(15)11-17(22)20(25)26/h3-10,19H,2,11-14H2,1H3;1-8,17H,9-12H2,(H,25,26).
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 738.78 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 162042006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).