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

C9H11Cl2F3N2O2 — CID 175747199

IUPAC(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride
SMILESCl.Cl.O=c1ccc2c([nH]1)CNC[C@@H](C(F)(F)F)O2
InChIInChI=1S/C9H9F3N2O2.2ClH/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);2*1H/t7-;;/m0../s1
InChIKeyADXBUHLFZSJRBA-KLXURFKVSA-N
MW307.10 g/mol
LogP1.63
Rot. Bonds

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

(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride (PubChem CID 175747199) has the molecular formula C9H11Cl2F3N2O2 and a molecular weight of 307.10 g/mol. Its IUPAC name is (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride
PubChem CID175747199
Molecular FormulaC9H11Cl2F3N2O2
Molecular Weight307.10 g/mol
Exact Mass306.01
IUPAC Name(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride
SMILESCl.Cl.O=c1ccc2c([nH]1)CNC[C@@H](C(F)(F)F)O2
InChIInChI=1S/C9H9F3N2O2.2ClH/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);2*1H/t7-;;/m0../s1
InChIKeyADXBUHLFZSJRBA-KLXURFKVSA-N
XLogP1.63
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 51.63
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;dihydrochloride with MolForge

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Related Compounds

(2R)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 154680529
(2R)-2-ethyl-8-fluoro-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 154680544
8-fluoro-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 155065012
(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 155065048
2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 155065049
(2R)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
CID 169261223
(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
CID 169261335
(2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
CID 169261461
(2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 169261462
(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
CID 170312436
(2S)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
CID 170312440
(2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
CID 170312482

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;dihydrochloride?
The IUPAC name of (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride (CID 175747199) is (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride.
What is the SMILES notation for (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride?
The canonical SMILES for (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is ADXBUHLFZSJRBA-KLXURFKVSA-N. The full InChI is InChI=1S/C9H9F3N2O2.2ClH/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);2*1H/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;dihydrochloride?
(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride has a molecular weight of 307.10 g/mol, XLogP of 1.63, 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;dihydrochloride is sourced from PubChem (CID 175747199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).