(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one

C9H9F3N2O2 — CID 155065048

IUPAC(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
SMILESO=c1ccc2c([nH]1)CNC[C@@H](C(F)(F)F)O2
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)7-4-13-3-5-6(16-7)1-2-8(15)14-5/h1-2,7,13H,3-4H2,(H,14,15)/t7-/m0/s1
InChIKeyUPCJLWCKSOCJLW-ZETCQYMHSA-N
MW234.18 g/mol
LogP0.79
Rot. Bonds

About (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one

(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one (PubChem CID 155065048) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one.

Molecular Properties

Compound Name(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
PubChem CID155065048
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
SMILESO=c1ccc2c([nH]1)CNC[C@@H](C(F)(F)F)O2
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)7-4-13-3-5-6(16-7)1-2-8(15)14-5/h1-2,7,13H,3-4H2,(H,14,15)/t7-/m0/s1
InChIKeyUPCJLWCKSOCJLW-ZETCQYMHSA-N
XLogP0.79
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride
CID 175747199
(2R)-2-ethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 154680535
(2R)-2-ethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
CID 169261551
3-(trifluoromethyl)-1,2,3,7-tetrahydropyrido[3,2-f][1,4]benzoxazin-8-one
CID 141080272
tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate
CID 155059593
2,2-dimethyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
CID 154680530
(2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
CID 155065043
(2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
CID 165106722
2,6-bis(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81197834
1,5,6,7-tetrahydropyrrolo[3,4-b]pyridin-2-one;dihydrochloride
CID 155943618
8-methyl-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
CID 59538715
4-(trifluoromethyl)oxetan-2-one
CID 54520542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one?
The IUPAC name of (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one (CID 155065048) is (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one.
What is the SMILES notation for (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one?
The canonical SMILES for (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one is O=c1ccc2c([nH]1)CNC[C@@H](C(F)(F)F)O2.
What is the InChIKey of (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one?
The InChIKey is UPCJLWCKSOCJLW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)7-4-13-3-5-6(16-7)1-2-8(15)14-5/h1-2,7,13H,3-4H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one?
(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one has a molecular weight of 234.18 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one is sourced from PubChem (CID 155065048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).