2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione

C27H22FN3O4 — CID 59097838

IUPAC2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCc4ccccc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C27H22FN3O4/c28-23-13-19(9-10-24(23)29-12-11-17-5-1-2-6-18(17)14-29)30-15-20(35-27(30)34)16-31-25(32)21-7-3-4-8-22(21)26(31)33/h1-10,13,20H,11-12,14-16H2/t20-/m1/s1
InChIKeyUFRQWMDSQVQQLV-HXUWFJFHSA-N
MW471.49 g/mol
LogP4.01
Rot. Bonds4

About 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione

2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione (PubChem CID 59097838) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
PubChem CID59097838
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Name2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCc4ccccc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C27H22FN3O4/c28-23-13-19(9-10-24(23)29-12-11-17-5-1-2-6-18(17)14-29)30-15-20(35-27(30)34)16-31-25(32)21-7-3-4-8-22(21)26(31)33/h1-10,13,20H,11-12,14-16H2/t20-/m1/s1
InChIKeyUFRQWMDSQVQQLV-HXUWFJFHSA-N
XLogP4.01
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

O-2-(1,3-dioxoisoindolin-2-yl)ethyl benzoyl(phenyl)carbamothioate
CID 503668
O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(p-tolyl)carbamothioate
CID 42630977
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate
CID 42630978
O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] N-(2,4-difluorobenzoyl)-N-(p-tolyl)carbamothioate
CID 42631620
O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] N-(2,6-difluorobenzoyl)-N-(p-tolyl)carbamothioate
CID 42631621
2-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 11690317
N-[[(5S)-3-[3-fluoro-4-(3-oxo-1H-isoindol-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10199953
N-[[(5S)-3-[4-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide
CID 44354894
(S)-N-[[3-(3-fluoro-4-morpholinylphenyl)-2-oxo-5-oxazolidinyl]methyl]-4-oxo-4-phenylbutanamide
CID 6482302
(S)-N-[[3-(3-fluoro-4-morpholinylphenyl)-2-oxo-5-oxazolidinyl]methyl]-4-(2-naphthyl)-4-oxobutanamide
CID 6482308
(S)-N-[[3-(3-fluoro-4-morpholinylphenyl)-2-oxo-5-oxazolidinyl]methyl]4-(2,4-difluorophenyl)-4-oxobutanamide
CID 6482310
N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-yl-phenyl)-2-oxo-oxazolidin-5-yl]methyl]-4-(2-naphthyl)-4-oxo-butanamide
CID 6482341

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione (CID 59097838) is 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCc4ccccc4C3)c(F)c2)C(=O)O1.
What is the InChIKey of 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is UFRQWMDSQVQQLV-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H22FN3O4/c28-23-13-19(9-10-24(23)29-12-11-17-5-1-2-6-18(17)14-29)30-15-20(35-27(30)34)16-31-25(32)21-7-3-4-8-22(21)26(31)33/h1-10,13,20H,11-12,14-16H2/t20-/m1/s1.
What are the key properties of 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 471.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 59097838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).