[6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone

C23H17F2N3O3 — CID 134094161

IUPAC[6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone
SMILESCC1C/C(=N\c2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17F2N3O3/c1-14-12-21(26-18-7-4-16(24)5-8-18)20-13-17(25)6-11-22(20)27(14)23(29)15-2-9-19(10-3-15)28(30)31/h2-11,13-14H,12H2,1H3/b26-21+
InChIKeyVBHRRRXHKHMLIE-YYADALCUSA-N
MW421.40 g/mol
LogP5.43
Rot. Bonds3

About [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone

[6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 134094161) has the molecular formula C23H17F2N3O3 and a molecular weight of 421.40 g/mol. Its IUPAC name is [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone
PubChem CID134094161
Molecular FormulaC23H17F2N3O3
Molecular Weight421.40 g/mol
Exact Mass421.12
IUPAC Name[6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone
SMILESCC1C/C(=N\c2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17F2N3O3/c1-14-12-21(26-18-7-4-16(24)5-8-18)20-13-17(25)6-11-22(20)27(14)23(29)15-2-9-19(10-3-15)28(30)31/h2-11,13-14H,12H2,1H3/b26-21+
InChIKeyVBHRRRXHKHMLIE-YYADALCUSA-N
XLogP5.43
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-pyridin-4-ylmethanone
CID 171984661
[6-fluoro-4-(4-fluorophenyl)imino-2-(trifluoromethyl)-2,3-dihydroquinolin-1-yl]-(3-fluoro-4-nitrophenyl)methanone
CID 134101834
(3,5-dichlorophenyl)-[4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]methanone
CID 134090751
[5-chloro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-fluorophenyl)methanone
CID 134125547
1-(4-ethylbenzoyl)-6-fluoro-2-methyl-2,3-dihydroquinolin-4-one
CID 134103977
6-fluoro-2-methyl-1-(pyridine-4-carbonyl)-2,3-dihydroquinolin-4-one
CID 56695445
6-fluoro-1-(3-fluoro-4-iodobenzoyl)-2-methyl-2,3-dihydroquinolin-4-one
CID 134106081
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide
CID 166403668
6-methyl-4-[(2R)-2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl]-1H-pyridin-2-one
CID 99584557
(4-chloro-3-nitrophenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2933461
6-fluoro-2-methyl-N-(4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 2897881

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone (CID 134094161) is [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone is CC1C/C(=N\c2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is VBHRRRXHKHMLIE-YYADALCUSA-N. The full InChI is InChI=1S/C23H17F2N3O3/c1-14-12-21(26-18-7-4-16(24)5-8-18)20-13-17(25)6-11-22(20)27(14)23(29)15-2-9-19(10-3-15)28(30)31/h2-11,13-14H,12H2,1H3/b26-21+.
What are the key properties of [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone?
[6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 421.40 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 134094161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).