(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C21H23FN2O2 — CID 37496007

IUPAC(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCN2CCc3ccccc3C2)cc1F
InChIInChI=1S/C21H23FN2O2/c1-26-20-8-6-16(14-19(20)22)7-9-21(25)23-11-13-24-12-10-17-4-2-3-5-18(17)15-24/h2-9,14H,10-13,15H2,1H3,(H,23,25)/b9-7+
InChIKeyUEOBQPYXHBBBLS-VQHVLOKHSA-N
MW354.43 g/mol
LogP3.02
Rot. Bonds6

About (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 37496007) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID37496007
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCN2CCc3ccccc3C2)cc1F
InChIInChI=1S/C21H23FN2O2/c1-26-20-8-6-16(14-19(20)22)7-9-21(25)23-11-13-24-12-10-17-4-2-3-5-18(17)15-24/h2-9,14H,10-13,15H2,1H3,(H,23,25)/b9-7+
InChIKeyUEOBQPYXHBBBLS-VQHVLOKHSA-N
XLogP3.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
(Z)-3-(3-fluoro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 97455101
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 78877945
(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 39614402
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 37496509
(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide
CID 97455084
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678076

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 37496007) is (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCN2CCc3ccccc3C2)cc1F.
What is the InChIKey of (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is UEOBQPYXHBBBLS-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-26-20-8-6-16(14-19(20)22)7-9-21(25)23-11-13-24-12-10-17-4-2-3-5-18(17)15-24/h2-9,14H,10-13,15H2,1H3,(H,23,25)/b9-7+.
What are the key properties of (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 354.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 37496007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).