1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide

C16H20FN3O3 — CID 127245309

IUPAC1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)Cc2ccccc2F)CC(C(N)=O)C1
InChIInChI=1S/C16H20FN3O3/c1-11(21)19-6-7-20(10-13(9-19)16(18)23)15(22)8-12-4-2-3-5-14(12)17/h2-5,13H,6-10H2,1H3,(H2,18,23)
InChIKeySYMKFJJCZWFGCT-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.16
Rot. Bonds3

About 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide

1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide (PubChem CID 127245309) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide
PubChem CID127245309
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)Cc2ccccc2F)CC(C(N)=O)C1
InChIInChI=1S/C16H20FN3O3/c1-11(21)19-6-7-20(10-13(9-19)16(18)23)15(22)8-12-4-2-3-5-14(12)17/h2-5,13H,6-10H2,1H3,(H2,18,23)
InChIKeySYMKFJJCZWFGCT-UHFFFAOYSA-N
XLogP0.16
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124982435
(2S)-4-acetyl-1-[2-(2-fluorophenyl)acetyl]piperazine-2-carboxamide
CID 95811272
1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide
CID 127247811
(6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide
CID 124986027
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 119260930
(3S)-1-[2-(2-ethylphenyl)acetyl]piperidine-3-carboxamide
CID 172675194
2-(2-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662366
(2R)-2-amino-1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119306879
1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propan-1-one
CID 112536906
1-(4-cyclohexylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 113073065
1-[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-2-(2-fluorophenyl)ethanone
CID 99849466
1-acetyl-4-(2-cyclopropylacetyl)-1,4-diazepane-6-carboxamide
CID 110098430

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide (CID 127245309) is 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(C(=O)Cc2ccccc2F)CC(C(N)=O)C1.
What is the InChIKey of 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide?
The InChIKey is SYMKFJJCZWFGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-11(21)19-6-7-20(10-13(9-19)16(18)23)15(22)8-12-4-2-3-5-14(12)17/h2-5,13H,6-10H2,1H3,(H2,18,23).
What are the key properties of 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide?
1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide has a molecular weight of 321.35 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).