2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione

C26H19FN2O2 — CID 66634277

IUPAC2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2ccc(F)cc2nc1Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19FN2O2/c1-16(29-25(30)20-9-5-6-10-21(20)26(29)31)22-14-18-11-12-19(27)15-23(18)28-24(22)13-17-7-3-2-4-8-17/h2-12,14-16H,13H2,1H3/t16-/m0/s1
InChIKeyMWQHSCFDUSDVCA-INIZCTEOSA-N
MW410.45 g/mol
LogP5.32
Rot. Bonds4

About 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione

2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 66634277) has the molecular formula C26H19FN2O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione
PubChem CID66634277
Molecular FormulaC26H19FN2O2
Molecular Weight410.45 g/mol
Exact Mass410.14
IUPAC Name2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2ccc(F)cc2nc1Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19FN2O2/c1-16(29-25(30)20-9-5-6-10-21(20)26(29)31)22-14-18-11-12-19(27)15-23(18)28-24(22)13-17-7-3-2-4-8-17/h2-12,14-16H,13H2,1H3/t16-/m0/s1
InChIKeyMWQHSCFDUSDVCA-INIZCTEOSA-N
XLogP5.32
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione (CID 66634277) is 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione is C[C@@H](c1cc2ccc(F)cc2nc1Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is MWQHSCFDUSDVCA-INIZCTEOSA-N. The full InChI is InChI=1S/C26H19FN2O2/c1-16(29-25(30)20-9-5-6-10-21(20)26(29)31)22-14-18-11-12-19(27)15-23(18)28-24(22)13-17-7-3-2-4-8-17/h2-12,14-16H,13H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione?
2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 410.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 66634277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).