3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

C18H25FN2O4 — CID 137334957

IUPAC3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN(C(=O)c2cccc(OC)c2F)CC1
InChIInChI=1S/C18H25FN2O4/c1-3-25-13-8-16(22)20-9-5-10-21(12-11-20)18(23)14-6-4-7-15(24-2)17(14)19/h4,6-7H,3,5,8-13H2,1-2H3
InChIKeyFPSYKBJAYYYMNC-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.94
Rot. Bonds6

About 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 137334957) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID137334957
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN(C(=O)c2cccc(OC)c2F)CC1
InChIInChI=1S/C18H25FN2O4/c1-3-25-13-8-16(22)20-9-5-10-21(12-11-20)18(23)14-6-4-7-15(24-2)17(14)19/h4,6-7H,3,5,8-13H2,1-2H3
InChIKeyFPSYKBJAYYYMNC-UHFFFAOYSA-N
XLogP1.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one 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

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
(2-fluoro-3-methoxyphenyl)-[4-(5-fluoropyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137334700
ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108567802
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 137340312
3-ethoxy-1-piperidin-1-ylpropan-1-one
CID 63184381
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547579
4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567685
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 137334957) is 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is CCOCCC(=O)N1CCCN(C(=O)c2cccc(OC)c2F)CC1.
What is the InChIKey of 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FPSYKBJAYYYMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-3-25-13-8-16(22)20-9-5-10-21(12-11-20)18(23)14-6-4-7-15(24-2)17(14)19/h4,6-7H,3,5,8-13H2,1-2H3.
What are the key properties of 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 352.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[4-(2-fluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 137334957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).