9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C14H20N2O2 — CID 82232358

IUPAC9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1CC(=O)Nc2cc(C(C)(C)C)cc(N)c2O1
InChIInChI=1S/C14H20N2O2/c1-8-5-12(17)16-11-7-9(14(2,3)4)6-10(15)13(11)18-8/h6-8H,5,15H2,1-4H3,(H,16,17)
InChIKeySCBGBVQEBDWXSQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.68
Rot. Bonds

About 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82232358) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82232358
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1CC(=O)Nc2cc(C(C)(C)C)cc(N)c2O1
InChIInChI=1S/C14H20N2O2/c1-8-5-12(17)16-11-7-9(14(2,3)4)6-10(15)13(11)18-8/h6-8H,5,15H2,1-4H3,(H,16,17)
InChIKeySCBGBVQEBDWXSQ-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-amine
CID 82231064
9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232360
8-amino-6-tert-butyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82233169
9-amino-2,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231012
8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one
CID 43536433
7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231747
5-amino-7-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 84741043
9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231186
5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
CID 84740302
(2R)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-amine
CID 86718009
9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230450

Frequently Asked Questions

What is the IUPAC name of 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82232358) is 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC1CC(=O)Nc2cc(C(C)(C)C)cc(N)c2O1.
What is the InChIKey of 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is SCBGBVQEBDWXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-8-5-12(17)16-11-7-9(14(2,3)4)6-10(15)13(11)18-8/h6-8H,5,15H2,1-4H3,(H,16,17).
What are the key properties of 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 248.33 g/mol, XLogP of 2.68, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82232358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).