2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide

C15H18FN3O2 — CID 3117780

IUPAC2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide
SMILESO=C(NN=Cc1ccccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C15H18FN3O2/c16-13-8-4-3-7-12(13)11-17-18-14(20)15(21)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,18,20)
InChIKeyUBBUUGVVDUGWQP-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.68
Rot. Bonds2

About 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide

2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide (PubChem CID 3117780) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide
PubChem CID3117780
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide
SMILESO=C(NN=Cc1ccccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C15H18FN3O2/c16-13-8-4-3-7-12(13)11-17-18-14(20)15(21)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,18,20)
InChIKeyUBBUUGVVDUGWQP-UHFFFAOYSA-N
XLogP1.68
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide (CID 3117780) is 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide is O=C(NN=Cc1ccccc1F)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide?
The InChIKey is UBBUUGVVDUGWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c16-13-8-4-3-7-12(13)11-17-18-14(20)15(21)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,18,20).
What are the key properties of 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide?
2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide has a molecular weight of 291.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide is sourced from PubChem (CID 3117780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).