(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid

C21H21FN2O4 — CID 175484973

IUPAC(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)COC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O4/c22-15-7-5-14(6-8-15)18-16-4-2-1-3-13(16)9-10-24(18)19(25)17-11-21(23,12-28-17)20(26)27/h1-8,17-18H,9-12,23H2,(H,26,27)/t17?,18-,21+/m0/s1
InChIKeyKYKMIZOWTTXRHJ-MVDKKGTRSA-N
MW384.41 g/mol
LogP1.87
Rot. Bonds3

About (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid

(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid (PubChem CID 175484973) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid
PubChem CID175484973
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)COC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O4/c22-15-7-5-14(6-8-15)18-16-4-2-1-3-13(16)9-10-24(18)19(25)17-11-21(23,12-28-17)20(26)27/h1-8,17-18H,9-12,23H2,(H,26,27)/t17?,18-,21+/m0/s1
InChIKeyKYKMIZOWTTXRHJ-MVDKKGTRSA-N
XLogP1.87
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid with MolForge

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Related Compounds

[(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401972
[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170537005
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone
CID 170451465
[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 156506046
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
CID 163402424
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
CID 163402238
[(2R,4R,5S)-4-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401966
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone
CID 167111348
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865
(3aS,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
CID 163402055

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid?
The IUPAC name of (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid (CID 175484973) is (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid.
What is the SMILES notation for (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid?
The canonical SMILES for (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid is N[C@@]1(C(=O)O)COC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid?
The InChIKey is KYKMIZOWTTXRHJ-MVDKKGTRSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-15-7-5-14(6-8-15)18-16-4-2-1-3-13(16)9-10-24(18)19(25)17-11-21(23,12-28-17)20(26)27/h1-8,17-18H,9-12,23H2,(H,26,27)/t17?,18-,21+/m0/s1.
What are the key properties of (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid?
(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 175484973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).