2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide

C13H17FN4O3 — CID 62833639

IUPAC2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN4O3/c14-11-8-10(18(20)21)2-3-12(11)16-13(19)9-17-6-1-4-15-5-7-17/h2-3,8,15H,1,4-7,9H2,(H,16,19)
InChIKeyGOJJURLYDSRUNL-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.97
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide

2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide (PubChem CID 62833639) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide
PubChem CID62833639
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN4O3/c14-11-8-10(18(20)21)2-3-12(11)16-13(19)9-17-6-1-4-15-5-7-17/h2-3,8,15H,1,4-7,9H2,(H,16,19)
InChIKeyGOJJURLYDSRUNL-UHFFFAOYSA-N
XLogP0.97
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 62839860
2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 107744735
N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide
CID 60710098
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178
2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)acetamide
CID 103585983
N-(2-fluorophenyl)-5-nitro-2-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 2943753
N-(2-bromo-4-nitrophenyl)-2-piperidin-1-ylacetamide
CID 2946043
2-(1,4-diazepan-1-yl)-N-(2,4-dichlorophenyl)acetamide
CID 55122695
N-(2,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 4818651
N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide
CID 78965169
N-(2-fluorophenyl)-2-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]acetamide
CID 133417299
N-(2-fluoro-4-nitrophenyl)-2-piperidin-4-yloxyacetamide
CID 63877274

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide (CID 62833639) is 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide is O=C(CN1CCCNCC1)Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide?
The InChIKey is GOJJURLYDSRUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3/c14-11-8-10(18(20)21)2-3-12(11)16-13(19)9-17-6-1-4-15-5-7-17/h2-3,8,15H,1,4-7,9H2,(H,16,19).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide?
2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide has a molecular weight of 296.30 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide is sourced from PubChem (CID 62833639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).