N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C23H20N2O3 — CID 5445738

IUPACN-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1ccco1)C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C23H20N2O3/c26-22(18-8-2-1-3-9-18)24-21(15-20-11-6-14-28-20)23(27)25-13-12-17-7-4-5-10-19(17)16-25/h1-11,14-15H,12-13,16H2,(H,24,26)/b21-15+
InChIKeyPMTLSKVFLXBLLI-RCCKNPSSSA-N
MW372.42 g/mol
LogP3.64
Rot. Bonds4

About N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5445738) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5445738
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC NameN-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1ccco1)C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C23H20N2O3/c26-22(18-8-2-1-3-9-18)24-21(15-20-11-6-14-28-20)23(27)25-13-12-17-7-4-5-10-19(17)16-25/h1-11,14-15H,12-13,16H2,(H,24,26)/b21-15+
InChIKeyPMTLSKVFLXBLLI-RCCKNPSSSA-N
XLogP3.64
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
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CID 892483
N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 5445738) is N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(N/C(=C/c1ccco1)C(=O)N1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is PMTLSKVFLXBLLI-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H20N2O3/c26-22(18-8-2-1-3-9-18)24-21(15-20-11-6-14-28-20)23(27)25-13-12-17-7-4-5-10-19(17)16-25/h1-11,14-15H,12-13,16H2,(H,24,26)/b21-15+.
What are the key properties of N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 372.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5445738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).