2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide

C17H21FN4O3 — CID 91922597

IUPAC2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
SMILESCOCc1nnc2n1CCC(NC(=O)COc1ccc(F)cc1)CC2
InChIInChI=1S/C17H21FN4O3/c1-24-10-16-21-20-15-7-4-13(8-9-22(15)16)19-17(23)11-25-14-5-2-12(18)3-6-14/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,23)
InChIKeyKXDNPSSFUBBOPF-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.46
Rot. Bonds6

About 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide

2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide (PubChem CID 91922597) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
PubChem CID91922597
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
SMILESCOCc1nnc2n1CCC(NC(=O)COc1ccc(F)cc1)CC2
InChIInChI=1S/C17H21FN4O3/c1-24-10-16-21-20-15-7-4-13(8-9-22(15)16)19-17(23)11-25-14-5-2-12(18)3-6-14/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,23)
InChIKeyKXDNPSSFUBBOPF-UHFFFAOYSA-N
XLogP1.46
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide with MolForge

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Related Compounds

3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3720205
N-Cyclopentyl-2-(4-methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861746
N-cyclopropyl-2-({5-[(4-fluorophenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 6468406
N-Cyclohexyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 654339
3-[(2-fluorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2349002
N-cyclopentyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2650837
N-(cyclohexylcarbamoyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16282848
N-((1-cyclohexyl-1H-tetrazol-5-yl)methyl)-2-(4-fluorophenoxy)acetamide
CID 41568371
2-(4-Fluorophenoxy)-1-[4-(4-propyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 53192588
1-[2-(2-Fluorophenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53500341
4-phenoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 53514616
2-(4-fluorophenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 53514618

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide (CID 91922597) is 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide is COCc1nnc2n1CCC(NC(=O)COc1ccc(F)cc1)CC2.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
The InChIKey is KXDNPSSFUBBOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-24-10-16-21-20-15-7-4-13(8-9-22(15)16)19-17(23)11-25-14-5-2-12(18)3-6-14/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,23).
What are the key properties of 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide has a molecular weight of 348.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide is sourced from PubChem (CID 91922597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).