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

C13H17NO4 — CID 736734

IUPAC7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cc2c(cc1OC)C(=O)NCC(C)(C)O2
InChIInChI=1S/C13H17NO4/c1-13(2)7-14-12(15)8-5-10(16-3)11(17-4)6-9(8)18-13/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeySPWWAGPHPLQOBU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.60
Rot. Bonds2

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

7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one (PubChem CID 736734) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one
PubChem CID736734
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cc2c(cc1OC)C(=O)NCC(C)(C)O2
InChIInChI=1S/C13H17NO4/c1-13(2)7-14-12(15)8-5-10(16-3)11(17-4)6-9(8)18-13/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeySPWWAGPHPLQOBU-UHFFFAOYSA-N
XLogP1.60
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one (CID 736734) is 7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one is COc1cc2c(cc1OC)C(=O)NCC(C)(C)O2.
What is the InChIKey of 7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is SPWWAGPHPLQOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2)7-14-12(15)8-5-10(16-3)11(17-4)6-9(8)18-13/h5-6H,7H2,1-4H3,(H,14,15).
What are the key properties of 7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one?
7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 251.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 736734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).