7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one

C13H23NO2 — CID 58414430

IUPAC7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one
SMILESCC(C)C1=C(C(C)(C)C)OCCN(C)C1=O
InChIInChI=1S/C13H23NO2/c1-9(2)10-11(13(3,4)5)16-8-7-14(6)12(10)15/h9H,7-8H2,1-6H3
InChIKeyNFQOEYBXLDJLDP-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.43
Rot. Bonds1

About 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one

7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one (PubChem CID 58414430) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one.

Molecular Properties

Compound Name7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one
PubChem CID58414430
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one
SMILESCC(C)C1=C(C(C)(C)C)OCCN(C)C1=O
InChIInChI=1S/C13H23NO2/c1-9(2)10-11(13(3,4)5)16-8-7-14(6)12(10)15/h9H,7-8H2,1-6H3
InChIKeyNFQOEYBXLDJLDP-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one?
The IUPAC name of 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one (CID 58414430) is 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one.
What is the SMILES notation for 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one?
The canonical SMILES for 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one is CC(C)C1=C(C(C)(C)C)OCCN(C)C1=O.
What is the InChIKey of 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one?
The InChIKey is NFQOEYBXLDJLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(2)10-11(13(3,4)5)16-8-7-14(6)12(10)15/h9H,7-8H2,1-6H3.
What are the key properties of 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one?
7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one has a molecular weight of 225.33 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-5-one is sourced from PubChem (CID 58414430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).