N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide

C18H26FN3O3 — CID 110811893

IUPACN-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)COc2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)20-17(24)22-10-6-9-21(11-12-22)16(23)13-25-15-8-5-4-7-14(15)19/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,24)
InChIKeyDYEIMUFOZLDXBQ-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.25
Rot. Bonds3

About N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 110811893) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide
PubChem CID110811893
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC NameN-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)COc2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)20-17(24)22-10-6-9-21(11-12-22)16(23)13-25-15-8-5-4-7-14(15)19/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,24)
InChIKeyDYEIMUFOZLDXBQ-UHFFFAOYSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811892
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811807
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
(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
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide (CID 110811893) is N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)COc2ccccc2F)CC1.
What is the InChIKey of N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is DYEIMUFOZLDXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-18(2,3)20-17(24)22-10-6-9-21(11-12-22)16(23)13-25-15-8-5-4-7-14(15)19/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,24).
What are the key properties of N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 351.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).