1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one

C13H9F3N2O2 — CID 67815309

IUPAC1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one
SMILESCc1noc2c1-c1ccccc1C(=O)NC2C(F)(F)F
InChIInChI=1S/C13H9F3N2O2/c1-6-9-7-4-2-3-5-8(7)12(19)17-11(13(14,15)16)10(9)20-18-6/h2-5,11H,1H3,(H,17,19)
InChIKeyYVFJMQGYADKLGB-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.00
Rot. Bonds

About 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one

1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one (PubChem CID 67815309) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one
PubChem CID67815309
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one
SMILESCc1noc2c1-c1ccccc1C(=O)NC2C(F)(F)F
InChIInChI=1S/C13H9F3N2O2/c1-6-9-7-4-2-3-5-8(7)12(19)17-11(13(14,15)16)10(9)20-18-6/h2-5,11H,1H3,(H,17,19)
InChIKeyYVFJMQGYADKLGB-UHFFFAOYSA-N
XLogP3.00
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one?
The IUPAC name of 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one (CID 67815309) is 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one is Cc1noc2c1-c1ccccc1C(=O)NC2C(F)(F)F.
What is the InChIKey of 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one?
The InChIKey is YVFJMQGYADKLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-6-9-7-4-2-3-5-8(7)12(19)17-11(13(14,15)16)10(9)20-18-6/h2-5,11H,1H3,(H,17,19).
What are the key properties of 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one?
1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one has a molecular weight of 282.22 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67815309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).