3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide

C17H19N3O4 — CID 91921137

IUPAC3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
SMILESCc1ncoc1C(=O)N1CCOc2ccc(CCC(N)=O)cc2C1
InChIInChI=1S/C17H19N3O4/c1-11-16(24-10-19-11)17(22)20-6-7-23-14-4-2-12(3-5-15(18)21)8-13(14)9-20/h2,4,8,10H,3,5-7,9H2,1H3,(H2,18,21)
InChIKeyFZIRTUHDOWGXPE-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.44
Rot. Bonds4

About 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide

3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide (PubChem CID 91921137) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide.

Molecular Properties

Compound Name3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
PubChem CID91921137
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
SMILESCc1ncoc1C(=O)N1CCOc2ccc(CCC(N)=O)cc2C1
InChIInChI=1S/C17H19N3O4/c1-11-16(24-10-19-11)17(22)20-6-7-23-14-4-2-12(3-5-15(18)21)8-13(14)9-20/h2,4,8,10H,3,5-7,9H2,1H3,(H2,18,21)
InChIKeyFZIRTUHDOWGXPE-UHFFFAOYSA-N
XLogP1.44
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The IUPAC name of 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide (CID 91921137) is 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide.
What is the SMILES notation for 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The canonical SMILES for 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide is Cc1ncoc1C(=O)N1CCOc2ccc(CCC(N)=O)cc2C1.
What is the InChIKey of 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The InChIKey is FZIRTUHDOWGXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-16(24-10-19-11)17(22)20-6-7-23-14-4-2-12(3-5-15(18)21)8-13(14)9-20/h2,4,8,10H,3,5-7,9H2,1H3,(H2,18,21).
What are the key properties of 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide has a molecular weight of 329.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide is sourced from PubChem (CID 91921137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).