2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide

C21H27F3N4O4 — CID 138671169

IUPAC2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide
SMILESCc1cc(OCC(=O)NCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)no1
InChIInChI=1S/C21H27F3N4O4/c1-15-12-20(27-32-15)30-13-18(29)25-8-2-3-9-28-10-6-16-4-5-19(26-17(16)7-11-28)31-14-21(22,23)24/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,25,29)
InChIKeyQTMMHKANWXBXBH-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.70
Rot. Bonds10

About 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide

2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide (PubChem CID 138671169) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide
PubChem CID138671169
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide
SMILESCc1cc(OCC(=O)NCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)no1
InChIInChI=1S/C21H27F3N4O4/c1-15-12-20(27-32-15)30-13-18(29)25-8-2-3-9-28-10-6-16-4-5-19(26-17(16)7-11-28)31-14-21(22,23)24/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,25,29)
InChIKeyQTMMHKANWXBXBH-UHFFFAOYSA-N
XLogP2.70
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide with MolForge

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Related Compounds

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 138671175
1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one
CID 152985056
1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one
CID 149481701
2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 138671111
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide
CID 138670727
7-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]heptanoic acid
CID 43359027
1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
CID 162158332
7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 145451478
1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one
CID 157427835
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide
CID 138670360
N-(2,2-difluoro-3-hydroxypropyl)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 113462718
2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]imidazo[1,2-a]pyridine-5-carboxamide
CID 162573603

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide?
The IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide (CID 138671169) is 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide.
What is the SMILES notation for 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide?
The canonical SMILES for 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide is Cc1cc(OCC(=O)NCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)no1.
What is the InChIKey of 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide?
The InChIKey is QTMMHKANWXBXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4/c1-15-12-20(27-32-15)30-13-18(29)25-8-2-3-9-28-10-6-16-4-5-19(26-17(16)7-11-28)31-14-21(22,23)24/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,25,29).
What are the key properties of 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide?
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide has a molecular weight of 456.47 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide is sourced from PubChem (CID 138671169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).