2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione

C26H19ClFN3O2 — CID 76599372

IUPAC2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESCCc1ncc(F)cc1-c1nc2c(Cl)cccc2cc1C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19ClFN3O2/c1-3-22-20(12-16(28)13-29-22)24-19(11-15-7-6-10-21(27)23(15)30-24)14(2)31-25(32)17-8-4-5-9-18(17)26(31)33/h4-14H,3H2,1-2H3
InChIKeyMZRFYOOKPHWFLN-UHFFFAOYSA-N
MW459.91 g/mol
LogP6.01
Rot. Bonds4

About 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione

2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 76599372) has the molecular formula C26H19ClFN3O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID76599372
Molecular FormulaC26H19ClFN3O2
Molecular Weight459.91 g/mol
Exact Mass459.11
IUPAC Name2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESCCc1ncc(F)cc1-c1nc2c(Cl)cccc2cc1C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19ClFN3O2/c1-3-22-20(12-16(28)13-29-22)24-19(11-15-7-6-10-21(27)23(15)30-24)14(2)31-25(32)17-8-4-5-9-18(17)26(31)33/h4-14H,3H2,1-2H3
InChIKeyMZRFYOOKPHWFLN-UHFFFAOYSA-N
XLogP6.01
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-N-(4-fluorophenyl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 1257052
N-(2-Chloro-8-methyl-quinolin-3-ylmethyl)-2-fluoro-N-pyridin-3-ylmethyl-benzamide
CID 1459762
N-(2-Chloro-5,7-dimethyl-quinolin-3-ylmethyl)-4-fluoro-N-pyridin-3-ylmethyl-benzamide
CID 3216907
N-({7-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
CID 42323702
7-Chloro-10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15,17,19-nonaen-14-one
CID 49863812
6-[3-[1-[(3-Chlorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
CID 53322214
2-[4-[(7-Chloroquinolin-4-yl)amino]butyl]isoindole-1,3-dione
CID 145951367
2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-4-fluoroisoindole-1,3-dione
CID 145951804
2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-5-fluoroisoindole-1,3-dione
CID 145953769
2-[4-[(7-Chloroquinolin-4-yl)amino]butyl]-5-fluoroisoindole-1,3-dione
CID 145954411
2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]isoindole-1,3-dione
CID 145954824
2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-4-fluoroisoindole-1,3-dione
CID 145956481

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 76599372) is 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione is CCc1ncc(F)cc1-c1nc2c(Cl)cccc2cc1C(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is MZRFYOOKPHWFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O2/c1-3-22-20(12-16(28)13-29-22)24-19(11-15-7-6-10-21(27)23(15)30-24)14(2)31-25(32)17-8-4-5-9-18(17)26(31)33/h4-14H,3H2,1-2H3.
What are the key properties of 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 459.91 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 76599372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).