(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

C20H19ClFNO3 — CID 9210517

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO3/c21-17-12-15(13-18-20(17)26-11-1-10-25-18)4-7-19(24)23-9-8-14-2-5-16(22)6-3-14/h2-7,12-13H,1,8-11H2,(H,23,24)/b7-4+
InChIKeyFYMOXBYOIFDNKX-QPJJXVBHSA-N
MW375.83 g/mol
LogP4.01
Rot. Bonds5

About (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 9210517) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
PubChem CID9210517
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO3/c21-17-12-15(13-18-20(17)26-11-1-10-25-18)4-7-19(24)23-9-8-14-2-5-16(22)6-3-14/h2-7,12-13H,1,8-11H2,(H,23,24)/b7-4+
InChIKeyFYMOXBYOIFDNKX-QPJJXVBHSA-N
XLogP4.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]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

(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 24563528
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 41413083
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9426614
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24614431
N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447783
N-[2-[[(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 97357503
N-[2-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 75532223
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9261124
(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 55466899
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9207297

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (CID 9210517) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)NCCc1ccc(F)cc1.
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is FYMOXBYOIFDNKX-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c21-17-12-15(13-18-20(17)26-11-1-10-25-18)4-7-19(24)23-9-8-14-2-5-16(22)6-3-14/h2-7,12-13H,1,8-11H2,(H,23,24)/b7-4+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 375.83 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9210517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).