6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

C14H19NO5 — CID 104523615

IUPAC6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCOc1cc2c(c(OC)c1OC)NC(=O)CC(C)(C)O2
InChIInChI=1S/C14H19NO5/c1-14(2)7-10(16)15-11-8(20-14)6-9(17-3)12(18-4)13(11)19-5/h6H,7H2,1-5H3,(H,15,16)
InChIKeyIVLTZCIAXJBIHV-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.21
Rot. Bonds3

About 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 104523615) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID104523615
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCOc1cc2c(c(OC)c1OC)NC(=O)CC(C)(C)O2
InChIInChI=1S/C14H19NO5/c1-14(2)7-10(16)15-11-8(20-14)6-9(17-3)12(18-4)13(11)19-5/h6H,7H2,1-5H3,(H,15,16)
InChIKeyIVLTZCIAXJBIHV-UHFFFAOYSA-N
XLogP2.21
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523498
5,7,8-trimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 82159265
5-methoxy-2,2-dimethyl-3H-chromen-4-one
CID 11790374
7-chloro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523490
7-amino-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 82230427
5-methoxy-6,7-dimethyl-1,3-dihydroindol-2-one
CID 22238086
4-amino-5,7,8-trimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 82159726
7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523606
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14334290
2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid
CID 82231700
(10S)-10-hydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
CID 102216544
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide
CID 108765423

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (CID 104523615) is 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is COc1cc2c(c(OC)c1OC)NC(=O)CC(C)(C)O2.
What is the InChIKey of 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is IVLTZCIAXJBIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2)7-10(16)15-11-8(20-14)6-9(17-3)12(18-4)13(11)19-5/h6H,7H2,1-5H3,(H,15,16).
What are the key properties of 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 281.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 104523615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).