9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C12H16N2O2 — CID 82231004

IUPAC9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(C)c2c(c1N)OCC(C)C(=O)N2
InChIInChI=1S/C12H16N2O2/c1-6-4-7(2)10-11(9(6)13)16-5-8(3)12(15)14-10/h4,8H,5,13H2,1-3H3,(H,14,15)
InChIKeyPNCBRVPNIXKQSC-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.85
Rot. Bonds

About 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82231004) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82231004
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(C)c2c(c1N)OCC(C)C(=O)N2
InChIInChI=1S/C12H16N2O2/c1-6-4-7(2)10-11(9(6)13)16-5-8(3)12(15)14-10/h4,8H,5,13H2,1-3H3,(H,14,15)
InChIKeyPNCBRVPNIXKQSC-UHFFFAOYSA-N
XLogP1.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.85
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

12-Ethyl-2,15-dimethyl-9-oxa-5,12-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(17),2,10(18),11(16),14-pentaene-4,13-dione
CID 155533218
N-(2,4-dimethylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 53037348
(3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351195
6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351330
6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 115098323
3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 123761312
(3S)-6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 132183289
6-ethyl-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 141142809
6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 145225487
6-fluoro-8-methyl-3-(methylamino)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 155480058
(3S)-3-amino-8-fluoro-6-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 156230388
9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230562

Frequently Asked Questions

What is the IUPAC name of 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82231004) is 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(C)c2c(c1N)OCC(C)C(=O)N2.
What is the InChIKey of 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is PNCBRVPNIXKQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-6-4-7(2)10-11(9(6)13)16-5-8(3)12(15)14-10/h4,8H,5,13H2,1-3H3,(H,14,15).
What are the key properties of 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 220.27 g/mol, XLogP of 1.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-3,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82231004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).