2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide

C16H22FN3O2 — CID 47078406

IUPAC2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O2/c17-14-5-2-13(3-6-14)4-7-16(22)20-9-1-8-19(10-11-20)12-15(18)21/h2-3,5-6H,1,4,7-12H2,(H2,18,21)
InChIKeyKKKMBNSWSBTNDU-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.78
Rot. Bonds5

About 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide

2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 47078406) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
PubChem CID47078406
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O2/c17-14-5-2-13(3-6-14)4-7-16(22)20-9-1-8-19(10-11-20)12-15(18)21/h2-3,5-6H,1,4,7-12H2,(H2,18,21)
InChIKeyKKKMBNSWSBTNDU-UHFFFAOYSA-N
XLogP0.78
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797362
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811792
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 110611236
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide (CID 47078406) is 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(C(=O)CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is KKKMBNSWSBTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c17-14-5-2-13(3-6-14)4-7-16(22)20-9-1-8-19(10-11-20)12-15(18)21/h2-3,5-6H,1,4,7-12H2,(H2,18,21).
What are the key properties of 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide?
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 307.37 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 47078406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).