ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

C19H28N2O3 — CID 156843103

IUPACethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC.CN1C(=O)CCOc2ccc(N3CC4(CCOCC4)C3)cc21
InChIInChI=1S/C17H22N2O3.C2H6/c1-18-14-10-13(2-3-15(14)22-7-4-16(18)20)19-11-17(12-19)5-8-21-9-6-17;1-2/h2-3,10H,4-9,11-12H2,1H3;1-2H3
InChIKeyWPJUISCLOOOPBA-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.07
Rot. Bonds1

About ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 156843103) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Nameethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID156843103
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC.CN1C(=O)CCOc2ccc(N3CC4(CCOCC4)C3)cc21
InChIInChI=1S/C17H22N2O3.C2H6/c1-18-14-10-13(2-3-15(14)22-7-4-16(18)20)19-11-17(12-19)5-8-21-9-6-17;1-2/h2-3,10H,4-9,11-12H2,1H3;1-2H3
InChIKeyWPJUISCLOOOPBA-UHFFFAOYSA-N
XLogP3.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 156843103) is ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is CC.CN1C(=O)CCOc2ccc(N3CC4(CCOCC4)C3)cc21.
What is the InChIKey of ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is WPJUISCLOOOPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.C2H6/c1-18-14-10-13(2-3-15(14)22-7-4-16(18)20)19-11-17(12-19)5-8-21-9-6-17;1-2/h2-3,10H,4-9,11-12H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 332.44 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 156843103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).