2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide

C17H21ClN4O2 — CID 138012981

IUPAC2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
SMILESCC(C(=O)N(C)Cc1nnc2n1CCOCC2)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O2/c1-12(13-3-5-14(18)6-4-13)17(23)21(2)11-16-20-19-15-7-9-24-10-8-22(15)16/h3-6,12H,7-11H2,1-2H3
InChIKeyFZESWRMLYFATIC-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.27
Rot. Bonds4

About 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide

2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide (PubChem CID 138012981) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
PubChem CID138012981
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
SMILESCC(C(=O)N(C)Cc1nnc2n1CCOCC2)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O2/c1-12(13-3-5-14(18)6-4-13)17(23)21(2)11-16-20-19-15-7-9-24-10-8-22(15)16/h3-6,12H,7-11H2,1-2H3
InChIKeyFZESWRMLYFATIC-UHFFFAOYSA-N
XLogP2.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide?
The IUPAC name of 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide (CID 138012981) is 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide is CC(C(=O)N(C)Cc1nnc2n1CCOCC2)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide?
The InChIKey is FZESWRMLYFATIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-12(13-3-5-14(18)6-4-13)17(23)21(2)11-16-20-19-15-7-9-24-10-8-22(15)16/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide?
2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide has a molecular weight of 348.83 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide is sourced from PubChem (CID 138012981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).