1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone

C14H16F3NO2S — CID 136554164

IUPAC1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
SMILESCC1c2ccccc2OCCN1C(=O)CSCC(F)(F)F
InChIInChI=1S/C14H16F3NO2S/c1-10-11-4-2-3-5-12(11)20-7-6-18(10)13(19)8-21-9-14(15,16)17/h2-5,10H,6-9H2,1H3
InChIKeyDPYMFKUDLSPAKT-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.26
Rot. Bonds3

About 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone

1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone (PubChem CID 136554164) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
PubChem CID136554164
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
SMILESCC1c2ccccc2OCCN1C(=O)CSCC(F)(F)F
InChIInChI=1S/C14H16F3NO2S/c1-10-11-4-2-3-5-12(11)20-7-6-18(10)13(19)8-21-9-14(15,16)17/h2-5,10H,6-9H2,1H3
InChIKeyDPYMFKUDLSPAKT-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone with MolForge

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Related Compounds

1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
CID 110872035
2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 154743980
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
CID 110872018
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 110872036
2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
CID 164641505
5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110872050
1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one
CID 136566772
2-(3,4-dihydro-2H-chromen-4-ylsulfanyl)-N,N-dimethylacetamide
CID 86076505
2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427839
1-(3,4-dihydro-2H-chromen-4-yl)-4,4,4-trifluorobutan-1-ol
CID 65410168
4-(3-hydroxy-3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 167756535

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone?
The IUPAC name of 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone (CID 136554164) is 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone.
What is the SMILES notation for 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone?
The canonical SMILES for 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone is CC1c2ccccc2OCCN1C(=O)CSCC(F)(F)F.
What is the InChIKey of 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone?
The InChIKey is DPYMFKUDLSPAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-10-11-4-2-3-5-12(11)20-7-6-18(10)13(19)8-21-9-14(15,16)17/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone?
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone has a molecular weight of 319.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone is sourced from PubChem (CID 136554164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).