[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate

C21H21FN2O4 — CID 8662636

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H21FN2O4/c1-14(21(27)24-10-9-15-5-2-3-6-17(15)13-24)28-19(25)12-23-20(26)16-7-4-8-18(22)11-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyQLAWLSCXZMLFEQ-CQSZACIVSA-N
MW384.41 g/mol
LogP2.07
Rot. Bonds5

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 8662636) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID8662636
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H21FN2O4/c1-14(21(27)24-10-9-15-5-2-3-6-17(15)13-24)28-19(25)12-23-20(26)16-7-4-8-18(22)11-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyQLAWLSCXZMLFEQ-CQSZACIVSA-N
XLogP2.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate with MolForge

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Related Compounds

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363839
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791657
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783234
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662720
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662722
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882223
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2109624
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3-methylbenzoyl)amino]acetate
CID 46789775
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269586
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904588
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 55524955

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate (CID 8662636) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate is C[C@@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is QLAWLSCXZMLFEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-14(21(27)24-10-9-15-5-2-3-6-17(15)13-24)28-19(25)12-23-20(26)16-7-4-8-18(22)11-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 384.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 8662636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).