4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C20H22FN3O3 — CID 122540079

IUPAC4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCC(=O)N1CC(=O)N(Cc2ccccn2)CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C20H22FN3O3/c1-15(25)23-11-19(27-14-16-5-4-6-17(21)9-16)12-24(20(26)13-23)10-18-7-2-3-8-22-18/h2-9,19H,10-14H2,1H3
InChIKeyIYHXFDJCNWGDQR-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.00
Rot. Bonds5

About 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 122540079) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID122540079
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCC(=O)N1CC(=O)N(Cc2ccccn2)CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C20H22FN3O3/c1-15(25)23-11-19(27-14-16-5-4-6-17(21)9-16)12-24(20(26)13-23)10-18-7-2-3-8-22-18/h2-9,19H,10-14H2,1H3
InChIKeyIYHXFDJCNWGDQR-UHFFFAOYSA-N
XLogP2.00
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-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

Doxylamine
CID 3162
[4-(2-Benzhydryloxy-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10433384
4-(4-fluorobenzyloxy)-1-(2-(5-((propylamino)methyl)pyridin-2-yl)ethyl)pyridin-2(1H)-one
CID 45487384
N-methyl-N-phenyl-2-[2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-1-yl]acetamide
CID 6619248
4-(4-fluorobenzyloxy)-1-(2-(6-((propylamino)methyl)pyridin-3-yl)ethyl)pyridin-2(1H)-one
CID 45487385
R-Doxylamine
CID 6852255
Doxylamine D5
CID 46781433
Doxylamine, (S)-
CID 25271652
1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568269
5H-Benzo(4,5)cyclohepta(1,2-b)pyridine, 5-(2-(dimethylamino)ethoxy)-
CID 28822
Pyridine, 2-(alpha-(2-(diethylamino)ethoxy)phenethyl)-, dihydrochloride
CID 3024446
2-[[4-[(4-Fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]pyridine
CID 19807296

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 122540079) is 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is CC(=O)N1CC(=O)N(Cc2ccccn2)CC(OCc2cccc(F)c2)C1.
What is the InChIKey of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is IYHXFDJCNWGDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-15(25)23-11-19(27-14-16-5-4-6-17(21)9-16)12-24(20(26)13-23)10-18-7-2-3-8-22-18/h2-9,19H,10-14H2,1H3.
What are the key properties of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 371.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 122540079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).