6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide

C11H17F2N5O2 — CID 139004405

IUPAC6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide
SMILESCC(NC(=O)N1CCOCC(F)(F)C1)c1ncnn1C
InChIInChI=1S/C11H17F2N5O2/c1-8(9-14-7-15-17(9)2)16-10(19)18-3-4-20-6-11(12,13)5-18/h7-8H,3-6H2,1-2H3,(H,16,19)
InChIKeyYZBRDLFBNWDMJV-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.55
Rot. Bonds2

About 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide

6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide (PubChem CID 139004405) has the molecular formula C11H17F2N5O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide
PubChem CID139004405
Molecular FormulaC11H17F2N5O2
Molecular Weight289.29 g/mol
Exact Mass289.14
IUPAC Name6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide
SMILESCC(NC(=O)N1CCOCC(F)(F)C1)c1ncnn1C
InChIInChI=1S/C11H17F2N5O2/c1-8(9-14-7-15-17(9)2)16-10(19)18-3-4-20-6-11(12,13)5-18/h7-8H,3-6H2,1-2H3,(H,16,19)
InChIKeyYZBRDLFBNWDMJV-UHFFFAOYSA-N
XLogP0.55
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide with MolForge

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Related Compounds

1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 97582793
3-[1-(2,2,2-Trifluoroethyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 110209422
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 62117713
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62119200
N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 65607863
N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 65608061
2-methoxy-N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 65648507
N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 65649323
N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 65650398
N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 65651262
2-methoxy-N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 65651291
N-[[2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 65803524

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide (CID 139004405) is 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide is CC(NC(=O)N1CCOCC(F)(F)C1)c1ncnn1C.
What is the InChIKey of 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is YZBRDLFBNWDMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N5O2/c1-8(9-14-7-15-17(9)2)16-10(19)18-3-4-20-6-11(12,13)5-18/h7-8H,3-6H2,1-2H3,(H,16,19).
What are the key properties of 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide?
6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 289.29 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 139004405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).