(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C19H17FN2O3 — CID 903270

IUPAC(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN2O3/c1-13-5-7-15-12-16(20)8-9-18(15)21(13)19(23)10-6-14-3-2-4-17(11-14)22(24)25/h2-4,6,8-13H,5,7H2,1H3/b10-6+/t13-/m0/s1
InChIKeyYKZXZEJENXSBAV-PPOCWRSBSA-N
MW340.35 g/mol
LogP4.11
Rot. Bonds3

About (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 903270) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID903270
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC[C@H]1CCc2cc(F)ccc2N1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN2O3/c1-13-5-7-15-12-16(20)8-9-18(15)21(13)19(23)10-6-14-3-2-4-17(11-14)22(24)25/h2-4,6,8-13H,5,7H2,1H3/b10-6+/t13-/m0/s1
InChIKeyYKZXZEJENXSBAV-PPOCWRSBSA-N
XLogP4.11
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

(E)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 903272
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 17320606
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 3648502
3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 5139382
(E)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 898698
6-fluoro-2-methyl-N-(4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 2897881
[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
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 11838020
5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one
CID 41398198
1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77052210
(4-chloro-3-nitrophenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2933461
N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 26769636

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 903270) is (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is C[C@H]1CCc2cc(F)ccc2N1C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is YKZXZEJENXSBAV-PPOCWRSBSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-13-5-7-15-12-16(20)8-9-18(15)21(13)19(23)10-6-14-3-2-4-17(11-14)22(24)25/h2-4,6,8-13H,5,7H2,1H3/b10-6+/t13-/m0/s1.
What are the key properties of (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 340.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 903270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).