2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione

C20H16FN3O5 — CID 1290151

IUPAC2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H16FN3O5/c1-11-5-6-12-9-13(21)7-8-15(12)23(11)17(25)10-22-19(26)14-3-2-4-16(24(28)29)18(14)20(22)27/h2-4,7-9,11H,5-6,10H2,1H3/t11-/m0/s1
InChIKeyYWQMNRUWWANENM-NSHDSACASA-N
MW397.36 g/mol
LogP2.70
Rot. Bonds3

About 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 1290151) has the molecular formula C20H16FN3O5 and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID1290151
Molecular FormulaC20H16FN3O5
Molecular Weight397.36 g/mol
Exact Mass397.11
IUPAC Name2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H16FN3O5/c1-11-5-6-12-9-13(21)7-8-15(12)23(11)17(25)10-22-19(26)14-3-2-4-16(24(28)29)18(14)20(22)27/h2-4,7-9,11H,5-6,10H2,1H3/t11-/m0/s1
InChIKeyYWQMNRUWWANENM-NSHDSACASA-N
XLogP2.70
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2932548
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 11838020
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 31287635
N-(2,4-difluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2634629
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 55661110
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2059895
[3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 4200957
(4-chloro-3-nitrophenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2933461
[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 1245939
(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 903270
(E)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 903272
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 26202111

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 1290151) is 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione is C[C@H]1CCc2cc(F)ccc2N1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is YWQMNRUWWANENM-NSHDSACASA-N. The full InChI is InChI=1S/C20H16FN3O5/c1-11-5-6-12-9-13(21)7-8-15(12)23(11)17(25)10-22-19(26)14-3-2-4-16(24(28)29)18(14)20(22)27/h2-4,7-9,11H,5-6,10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 397.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 1290151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).