2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione

C44H36F2N4O4 — CID 159245701

IUPAC2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione
SMILESC/C=C/c1nc2cc(F)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O.CCCc1nc2cc(F)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19FN2O2.C22H17FN2O2/c2*1-3-6-19-18(11-14-9-10-15(23)12-20(14)24-19)13(2)25-21(26)16-7-4-5-8-17(16)22(25)27/h4-5,7-13H,3,6H2,1-2H3;3-13H,1-2H3/b;6-3+/t2*13-/m00/s1
InChIKeyKUQRAQBCIASQML-PFVKPQSTSA-N
MW722.79 g/mol
LogP9.45
Rot. Bonds7

About 2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione

2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 159245701) has the molecular formula C44H36F2N4O4 and a molecular weight of 722.79 g/mol. Its IUPAC name is 2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione
PubChem CID159245701
Molecular FormulaC44H36F2N4O4
Molecular Weight722.79 g/mol
Exact Mass722.27
IUPAC Name2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione
SMILESC/C=C/c1nc2cc(F)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O.CCCc1nc2cc(F)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19FN2O2.C22H17FN2O2/c2*1-3-6-19-18(11-14-9-10-15(23)12-20(14)24-19)13(2)25-21(26)16-7-4-5-8-17(16)22(25)27/h4-5,7-13H,3,6H2,1-2H3;3-13H,1-2H3/b;6-3+/t2*13-/m00/s1
InChIKeyKUQRAQBCIASQML-PFVKPQSTSA-N
XLogP9.45
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.79
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione (CID 159245701) is 2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione is C/C=C/c1nc2cc(F)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O.CCCc1nc2cc(F)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is KUQRAQBCIASQML-PFVKPQSTSA-N. The full InChI is InChI=1S/C22H19FN2O2.C22H17FN2O2/c2*1-3-6-19-18(11-14-9-10-15(23)12-20(14)24-19)13(2)25-21(26)16-7-4-5-8-17(16)22(25)27/h4-5,7-13H,3,6H2,1-2H3;3-13H,1-2H3/b;6-3+/t2*13-/m00/s1.
What are the key properties of 2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione?
2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 722.79 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-propylquinolin-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 159245701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).