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

C9H10ClF3N2O2 — CID 169261335

IUPAC(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
SMILESCl.O=c1ccc2c([nH]1)CNC[C@@H](C(F)(F)F)O2
InChIInChI=1S/C9H9F3N2O2.ClH/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);1H/t7-;/m0./s1
InChIKeyZMBOQRXSJWWSKY-FJXQXJEOSA-N
MW270.64 g/mol
LogP1.21
Rot. Bonds

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

(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride (PubChem CID 169261335) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
PubChem CID169261335
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
SMILESCl.O=c1ccc2c([nH]1)CNC[C@@H](C(F)(F)F)O2
InChIInChI=1S/C9H9F3N2O2.ClH/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);1H/t7-;/m0./s1
InChIKeyZMBOQRXSJWWSKY-FJXQXJEOSA-N
XLogP1.21
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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;hydrochloride?
The IUPAC name of (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride (CID 169261335) is (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride.
What is the SMILES notation for (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride?
The canonical SMILES for (2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride is 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;hydrochloride?
The InChIKey is ZMBOQRXSJWWSKY-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H9F3N2O2.ClH/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);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;hydrochloride?
(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride has a molecular weight of 270.64 g/mol, XLogP of 1.21, 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;hydrochloride is sourced from PubChem (CID 169261335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).