5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one

C23H20FN3O4 — CID 41398198

IUPAC5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H20FN3O4/c1-15-5-6-17-12-19(24)8-9-21(17)26(15)23(29)18-7-10-22(28)25(14-18)13-16-3-2-4-20(11-16)27(30)31/h2-4,7-12,14-15H,5-6,13H2,1H3/t15-/m0/s1
InChIKeyAEGJEIWRSSKDJR-HNNXBMFYSA-N
MW421.43 g/mol
LogP3.93
Rot. Bonds4

About 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one

5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one (PubChem CID 41398198) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one
PubChem CID41398198
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H20FN3O4/c1-15-5-6-17-12-19(24)8-9-21(17)26(15)23(29)18-7-10-22(28)25(14-18)13-16-3-2-4-20(11-16)27(30)31/h2-4,7-12,14-15H,5-6,13H2,1H3/t15-/m0/s1
InChIKeyAEGJEIWRSSKDJR-HNNXBMFYSA-N
XLogP3.93
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.93
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'}

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Related Compounds

[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
(2,6-dimethoxyphenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19685239
3-(2-methyl-2,3-dihydroindole-1-carbonyl)-1-[(3-nitrophenyl)methyl]pyridin-2-one
CID 43995791
(3,4-dichlorophenyl)-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 873798
(3,5-dimethoxyphenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 646590
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 11838020
6-fluoro-2-methyl-N-(4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 2897881
N-ethyl-N-(2-methylphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 8697625

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one?
The IUPAC name of 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one (CID 41398198) is 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one.
What is the SMILES notation for 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one?
The canonical SMILES for 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one is C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one?
The InChIKey is AEGJEIWRSSKDJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-15-5-6-17-12-19(24)8-9-21(17)26(15)23(29)18-7-10-22(28)25(14-18)13-16-3-2-4-20(11-16)27(30)31/h2-4,7-12,14-15H,5-6,13H2,1H3/t15-/m0/s1.
What are the key properties of 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one?
5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one has a molecular weight of 421.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one is sourced from PubChem (CID 41398198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).