4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

C17H24FN3O3 — CID 110811892

IUPAC4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)COc2ccccc2F)CC1
InChIInChI=1S/C17H24FN3O3/c1-13(2)19-17(23)21-9-5-8-20(10-11-21)16(22)12-24-15-7-4-3-6-14(15)18/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,23)
InChIKeyDWMSIGYSQRVGIQ-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.86
Rot. Bonds4

About 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 110811892) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID110811892
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)COc2ccccc2F)CC1
InChIInChI=1S/C17H24FN3O3/c1-13(2)19-17(23)21-9-5-8-20(10-11-21)16(22)12-24-15-7-4-3-6-14(15)18/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,23)
InChIKeyDWMSIGYSQRVGIQ-UHFFFAOYSA-N
XLogP1.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide
CID 110811893
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-fluorophenoxy)acetate
CID 23885124
1-(4-cyclopropylpiperazin-1-yl)-2-(2-fluorophenoxy)ethanone
CID 110708570
2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid
CID 107014105
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
2-(2-fluorophenoxy)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875253
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613
2-(2-fluorophenoxy)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334635
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 8867044
2-(2-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110756055
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-(2-fluorophenoxy)ethanone
CID 131702362

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 110811892) is 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(C(=O)COc2ccccc2F)CC1.
What is the InChIKey of 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is DWMSIGYSQRVGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-13(2)19-17(23)21-9-5-8-20(10-11-21)16(22)12-24-15-7-4-3-6-14(15)18/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,23).
What are the key properties of 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).