(E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide

C21H23FN2O — CID 22605603

IUPAC(E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(C)CCC2
InChIInChI=1S/C21H23FN2O/c1-15(18-10-9-17-7-5-13-24(2)20(17)14-18)23-21(25)12-11-16-6-3-4-8-19(16)22/h3-4,6,8-12,14-15H,5,7,13H2,1-2H3,(H,23,25)/b12-11+
InChIKeyYQGXVTFGAQQLOK-VAWYXSNFSA-N
MW338.43 g/mol
LogP4.10
Rot. Bonds4

About (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide (PubChem CID 22605603) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
PubChem CID22605603
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(C)CCC2
InChIInChI=1S/C21H23FN2O/c1-15(18-10-9-17-7-5-13-24(2)20(17)14-18)23-21(25)12-11-16-6-3-4-8-19(16)22/h3-4,6,8-12,14-15H,5,7,13H2,1-2H3,(H,23,25)/b12-11+
InChIKeyYQGXVTFGAQQLOK-VAWYXSNFSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide (CID 22605603) is (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(C)CCC2.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide?
The InChIKey is YQGXVTFGAQQLOK-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-15(18-10-9-17-7-5-13-24(2)20(17)14-18)23-21(25)12-11-16-6-3-4-8-19(16)22/h3-4,6,8-12,14-15H,5,7,13H2,1-2H3,(H,23,25)/b12-11+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide has a molecular weight of 338.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 22605603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).