8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one

C16H17NO3 — CID 168528038

IUPAC8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one
SMILESCN1C(=O)C(C)(C)COc2cc(-c3ccco3)ccc21
InChIInChI=1S/C16H17NO3/c1-16(2)10-20-14-9-11(13-5-4-8-19-13)6-7-12(14)17(3)15(16)18/h4-9H,10H2,1-3H3
InChIKeyNBDKWGKQMOTLBF-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.33
Rot. Bonds1

About 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one

8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 168528038) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID168528038
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one
SMILESCN1C(=O)C(C)(C)COc2cc(-c3ccco3)ccc21
InChIInChI=1S/C16H17NO3/c1-16(2)10-20-14-9-11(13-5-4-8-19-13)6-7-12(14)17(3)15(16)18/h4-9H,10H2,1-3H3
InChIKeyNBDKWGKQMOTLBF-UHFFFAOYSA-N
XLogP3.33
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid
CID 82232413
1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377298
2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956101
2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956168
1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956221
5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
CID 40956099
6-(furan-2-yl)-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 168528419
3,3,5,6,8-pentamethyl-2H-1,5-benzoxazepin-4-one
CID 82231549
8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 123478301
5-(furan-2-yl)-N,2-dimethylaniline
CID 68654005
2-fluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887248
2-tert-butyl-5-(furan-2-yl)isoindole-1,3-dione
CID 168527569

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one (CID 168528038) is 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one is CN1C(=O)C(C)(C)COc2cc(-c3ccco3)ccc21.
What is the InChIKey of 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is NBDKWGKQMOTLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2)10-20-14-9-11(13-5-4-8-19-13)6-7-12(14)17(3)15(16)18/h4-9H,10H2,1-3H3.
What are the key properties of 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one?
8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 271.32 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 168528038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).