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

C20H22FN3O3 — CID 122539975

IUPAC4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCC(=O)N1CC(=O)N(Cc2cccnc2)CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C20H22FN3O3/c1-15(25)23-11-19(27-14-16-4-2-6-18(21)8-16)12-24(20(26)13-23)10-17-5-3-7-22-9-17/h2-9,19H,10-14H2,1H3
InChIKeyFHYSQCVEMSUTCP-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.00
Rot. Bonds5

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

4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 122539975) 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-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID122539975
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCC(=O)N1CC(=O)N(Cc2cccnc2)CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C20H22FN3O3/c1-15(25)23-11-19(27-14-16-4-2-6-18(21)8-16)12-24(20(26)13-23)10-17-5-3-7-22-9-17/h2-9,19H,10-14H2,1H3
InChIKeyFHYSQCVEMSUTCP-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

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Related Compounds

1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-4-(3-pyridin-3-yl-propyl)-piperazine
CID 10599695
1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-4-((E)-3-pyridin-3-yl-allyl)-piperazine
CID 10789674
4-(4-fluorobenzyloxy)-1-(2-(6-((propylamino)methyl)pyridin-3-yl)ethyl)pyridin-2(1H)-one
CID 45487385
1-(2-Butoxy-2-phenylethyl)pyridin-1-ium bromide
CID 205300
Pyridinium, 1-(beta-sec-butoxyphenethyl)-, bromide
CID 205302
Pyridinium, 1-(beta-((2-ethylhexyl)oxy)phenethyl)-, bromide
CID 210511
Pyridine, 4-(alpha-(2-(diethylamino)ethoxy)phenethyl)-, dihydrochloride
CID 3024448
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide
CID 45165932
N-methyl-2-oxo-2-[2-(2-phenylethyl)-4-morpholinyl]-N-(2-pyridinylmethyl)ethanamine
CID 45225298
2-(Benzyloxy)-1-(4-(pyridin-4-yl)piperazin-1-yl)ethanone
CID 52948764
2-[5-(4-fluorophenyl)-2-oxo-1,3-oxazol-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 53180500
2-Phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone
CID 53319893

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 122539975) is 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is CC(=O)N1CC(=O)N(Cc2cccnc2)CC(OCc2cccc(F)c2)C1.
What is the InChIKey of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is FHYSQCVEMSUTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-15(25)23-11-19(27-14-16-4-2-6-18(21)8-16)12-24(20(26)13-23)10-17-5-3-7-22-9-17/h2-9,19H,10-14H2,1H3.
What are the key properties of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-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-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 122539975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).