N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide

C20H22FNO3 — CID 110787903

IUPACN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
SMILESO=C(CCc1ccc(F)cc1)NCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H22FNO3/c21-17-6-2-15(3-7-17)5-9-20(23)22-11-10-16-4-8-18-19(14-16)25-13-1-12-24-18/h2-4,6-8,14H,1,5,9-13H2,(H,22,23)
InChIKeyVQUUYGQMVFQBPU-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.28
Rot. Bonds6

About N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide

N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide (PubChem CID 110787903) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
PubChem CID110787903
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
SMILESO=C(CCc1ccc(F)cc1)NCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H22FNO3/c21-17-6-2-15(3-7-17)5-9-20(23)22-11-10-16-4-8-18-19(14-16)25-13-1-12-24-18/h2-4,6-8,14H,1,5,9-13H2,(H,22,23)
InChIKeyVQUUYGQMVFQBPU-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide 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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
N-(3-cyclopentylpropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944237
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
3-(4-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789938
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 18118830
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide (CID 110787903) is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide is O=C(CCc1ccc(F)cc1)NCCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is VQUUYGQMVFQBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c21-17-6-2-15(3-7-17)5-9-20(23)22-11-10-16-4-8-18-19(14-16)25-13-1-12-24-18/h2-4,6-8,14H,1,5,9-13H2,(H,22,23).
What are the key properties of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide?
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 343.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 110787903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).