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

C43H28ClF2N5O4 — CID 159326068

IUPAC2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;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
InChIInChI=1S/C24H16FN3O2.C19H12ClFN2O2/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/h2-14H,1H3;2-10H,1H3/t14-;10-/m00/s1
InChIKeyLEJNRYVQZOWRSY-QPADVSNVSA-N
MW752.18 g/mol
LogP9.18
Rot. Bonds5

About 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;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;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 159326068) has the molecular formula C43H28ClF2N5O4 and a molecular weight of 752.18 g/mol. Its IUPAC name is 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;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;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione
PubChem CID159326068
Molecular FormulaC43H28ClF2N5O4
Molecular Weight752.18 g/mol
Exact Mass751.18
IUPAC Name2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;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
InChIInChI=1S/C24H16FN3O2.C19H12ClFN2O2/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/h2-14H,1H3;2-10H,1H3/t14-;10-/m00/s1
InChIKeyLEJNRYVQZOWRSY-QPADVSNVSA-N
XLogP9.18
TPSA113.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.18
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(1S)-1-[7-fluoro-2-[(E)-prop-1-enyl]quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 66633330
2-[(1S)-1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione
CID 66634277
2-[1-(2-benzyl-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione
CID 66633915
2-[1-[2-(3-fluorophenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione
CID 58318641
(1S)-1-(2-methyl-6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethanamine;2-[(1S)-1-(2-methyl-6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
CID 158634979
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
4-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427651
(1R)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethanol;2-[(1S)-1-(2,6-dichlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
CID 161019336
N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 118498301
2-[1-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfanylquinolin-2-yl]ethyl]isoindole-1,3-dione
CID 59634739
2-(4-fluoro-2-propan-2-ylphenyl)pyridine
CID 143485897
4-ethenyl-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
CID 59631216

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;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;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione (CID 159326068) is 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;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;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;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.
What is the InChIKey of 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is LEJNRYVQZOWRSY-QPADVSNVSA-N. The full InChI is InChI=1S/C24H16FN3O2.C19H12ClFN2O2/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/h2-14H,1H3;2-10H,1H3/t14-;10-/m00/s1.
What are the key properties of 2-[(1S)-1-(2-chloro-7-fluoroquinolin-3-yl)ethyl]isoindole-1,3-dione;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;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 752.18 g/mol, XLogP of 9.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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;2-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 159326068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).