2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide

C14H18FN3O2 — CID 43145106

IUPAC2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
SMILESO=C(NCc1ccccc1F)C(=O)N1CCCNCC1
InChIInChI=1S/C14H18FN3O2/c15-12-5-2-1-4-11(12)10-17-13(19)14(20)18-8-3-6-16-7-9-18/h1-2,4-5,16H,3,6-10H2,(H,17,19)
InChIKeyVKESLDPZUCRXGG-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.26
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide (PubChem CID 43145106) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
PubChem CID43145106
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
SMILESO=C(NCc1ccccc1F)C(=O)N1CCCNCC1
InChIInChI=1S/C14H18FN3O2/c15-12-5-2-1-4-11(12)10-17-13(19)14(20)18-8-3-6-16-7-9-18/h1-2,4-5,16H,3,6-10H2,(H,17,19)
InChIKeyVKESLDPZUCRXGG-UHFFFAOYSA-N
XLogP0.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517300
N-[(2-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43327502
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 43327583
2-(1,4-diazepan-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-oxoacetamide
CID 62307548
2-(1,4-diazepan-1-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 43145090
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
CID 95482289
N-[(2-fluorophenyl)methyl]-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108531549
2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide
CID 62522873
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 119418204
2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 43327503

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide (CID 43145106) is 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide is O=C(NCc1ccccc1F)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide?
The InChIKey is VKESLDPZUCRXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-12-5-2-1-4-11(12)10-17-13(19)14(20)18-8-3-6-16-7-9-18/h1-2,4-5,16H,3,6-10H2,(H,17,19).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide has a molecular weight of 279.31 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide is sourced from PubChem (CID 43145106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).