1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one

C18H16F2N2O3S — CID 55671741

IUPAC1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCc2c(F)cc(F)cc21
InChIInChI=1S/C18H16F2N2O3S/c1-11(26-14-6-4-13(5-7-14)22(24)25)18(23)21-8-2-3-15-16(20)9-12(19)10-17(15)21/h4-7,9-11H,2-3,8H2,1H3
InChIKeyALBNWPJIRSXYGO-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.33
Rot. Bonds4

About 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one

1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one (PubChem CID 55671741) has the molecular formula C18H16F2N2O3S and a molecular weight of 378.40 g/mol. Its IUPAC name is 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
PubChem CID55671741
Molecular FormulaC18H16F2N2O3S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Name1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCc2c(F)cc(F)cc21
InChIInChI=1S/C18H16F2N2O3S/c1-11(26-14-6-4-13(5-7-14)22(24)25)18(23)21-8-2-3-15-16(20)9-12(19)10-17(15)21/h4-7,9-11H,2-3,8H2,1H3
InChIKeyALBNWPJIRSXYGO-UHFFFAOYSA-N
XLogP4.33
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-chloro-3-nitrophenyl)-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55671768
1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 56786194
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
CID 119593855
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
2-chloro-1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 131264590
(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one (CID 55671741) is 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCc2c(F)cc(F)cc21.
What is the InChIKey of 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The InChIKey is ALBNWPJIRSXYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3S/c1-11(26-14-6-4-13(5-7-14)22(24)25)18(23)21-8-2-3-15-16(20)9-12(19)10-17(15)21/h4-7,9-11H,2-3,8H2,1H3.
What are the key properties of 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one has a molecular weight of 378.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 55671741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).