2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione

C59H42ClF3N8O4 — CID 158156017

IUPAC2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2ccc(F)cc2nc1-c1ccccn1)N1C(=O)c2ccccc2C1=O.C[C@@H](c1cc2ccc(F)cc2nc1Cl)N1C(=O)c2ccccc2C1=O.C[C@H](N)c1cc2ccc(F)cc2nc1-c1ccccn1
InChIInChI=1S/C24H16FN3O2.C19H12ClFN2O2.C16H14FN3/c1-14(28-23(29)17-6-2-3-7-18(17)24(28)30)19-12-15-9-10-16(25)13-21(15)27-22(19)20-8-4-5-11-26-20;1-10(23-18(24)13-4-2-3-5-14(13)19(23)25)15-8-11-6-7-12(21)9-16(11)22-17(15)20;1-10(18)13-8-11-5-6-12(17)9-15(11)20-16(13)14-4-2-3-7-19-14/h2-14H,1H3;2-10H,1H3;2-10H,18H2,1H3/t14-;2*10-/m000/s1
InChIKeyFVRRIOSGEYTTHV-VGLJMORTSA-N
MW1019.48 g/mol
LogP12.63
Rot. Bonds7

About 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione

2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 158156017) has the molecular formula C59H42ClF3N8O4 and a molecular weight of 1019.48 g/mol. Its IUPAC name is 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione
PubChem CID158156017
Molecular FormulaC59H42ClF3N8O4
Molecular Weight1019.48 g/mol
Exact Mass1018.30
IUPAC Name2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2ccc(F)cc2nc1-c1ccccn1)N1C(=O)c2ccccc2C1=O.C[C@@H](c1cc2ccc(F)cc2nc1Cl)N1C(=O)c2ccccc2C1=O.C[C@H](N)c1cc2ccc(F)cc2nc1-c1ccccn1
InChIInChI=1S/C24H16FN3O2.C19H12ClFN2O2.C16H14FN3/c1-14(28-23(29)17-6-2-3-7-18(17)24(28)30)19-12-15-9-10-16(25)13-21(15)27-22(19)20-8-4-5-11-26-20;1-10(23-18(24)13-4-2-3-5-14(13)19(23)25)15-8-11-6-7-12(21)9-16(11)22-17(15)20;1-10(18)13-8-11-5-6-12(17)9-15(11)20-16(13)14-4-2-3-7-19-14/h2-14H,1H3;2-10H,1H3;2-10H,18H2,1H3/t14-;2*10-/m000/s1
InChIKeyFVRRIOSGEYTTHV-VGLJMORTSA-N
XLogP12.63
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.48
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione (CID 158156017) is 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione is C[C@@H](c1cc2ccc(F)cc2nc1-c1ccccn1)N1C(=O)c2ccccc2C1=O.C[C@@H](c1cc2ccc(F)cc2nc1Cl)N1C(=O)c2ccccc2C1=O.C[C@H](N)c1cc2ccc(F)cc2nc1-c1ccccn1.
What is the InChIKey of 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is FVRRIOSGEYTTHV-VGLJMORTSA-N. The full InChI is InChI=1S/C24H16FN3O2.C19H12ClFN2O2.C16H14FN3/c1-14(28-23(29)17-6-2-3-7-18(17)24(28)30)19-12-15-9-10-16(25)13-21(15)27-22(19)20-8-4-5-11-26-20;1-10(23-18(24)13-4-2-3-5-14(13)19(23)25)15-8-11-6-7-12(21)9-16(11)22-17(15)20;1-10(18)13-8-11-5-6-12(17)9-15(11)20-16(13)14-4-2-3-7-19-14/h2-14H,1H3;2-10H,1H3;2-10H,18H2,1H3/t14-;2*10-/m000/s1.
What are the key properties of 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione?
2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 1019.48 g/mol, XLogP of 12.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethanamine;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 158156017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).