N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide

C15H17ClFN3O3 — CID 46198842

IUPACN'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide
SMILESO=C(NCC1CCCCNC1=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H17ClFN3O3/c16-11-5-4-10(7-12(11)17)20-15(23)14(22)19-8-9-3-1-2-6-18-13(9)21/h4-5,7,9H,1-3,6,8H2,(H,18,21)(H,19,22)(H,20,23)
InChIKeyCTHAEZAJGSQVMB-UHFFFAOYSA-N
MW341.77 g/mol
LogP1.45
Rot. Bonds3

About N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide

N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide (PubChem CID 46198842) has the molecular formula C15H17ClFN3O3 and a molecular weight of 341.77 g/mol. Its IUPAC name is N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide
PubChem CID46198842
Molecular FormulaC15H17ClFN3O3
Molecular Weight341.77 g/mol
Exact Mass341.09
IUPAC NameN'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide
SMILESO=C(NCC1CCCCNC1=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H17ClFN3O3/c16-11-5-4-10(7-12(11)17)20-15(23)14(22)19-8-9-3-1-2-6-18-13(9)21/h4-5,7,9H,1-3,6,8H2,(H,18,21)(H,19,22)(H,20,23)
InChIKeyCTHAEZAJGSQVMB-UHFFFAOYSA-N
XLogP1.45
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide?
The IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide (CID 46198842) is N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide.
What is the SMILES notation for N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide?
The canonical SMILES for N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide is O=C(NCC1CCCCNC1=O)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide?
The InChIKey is CTHAEZAJGSQVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O3/c16-11-5-4-10(7-12(11)17)20-15(23)14(22)19-8-9-3-1-2-6-18-13(9)21/h4-5,7,9H,1-3,6,8H2,(H,18,21)(H,19,22)(H,20,23).
What are the key properties of N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide?
N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide has a molecular weight of 341.77 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-fluorophenyl)-N-[(2-oxoazepan-3-yl)methyl]oxamide is sourced from PubChem (CID 46198842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).