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

C10H12F2N2O2 — CID 169261462

IUPAC(2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
SMILESCC(F)(F)[C@@H]1CNCc2[nH]c(=O)ccc2O1
InChIInChI=1S/C10H12F2N2O2/c1-10(11,12)8-5-13-4-6-7(16-8)2-3-9(15)14-6/h2-3,8,13H,4-5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyJKWCUDJVCCOJIV-QMMMGPOBSA-N
MW230.21 g/mol
LogP0.88
Rot. Bonds1

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

(2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one (PubChem CID 169261462) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is (2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one.

Molecular Properties

Compound Name(2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
PubChem CID169261462
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Name(2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
SMILESCC(F)(F)[C@@H]1CNCc2[nH]c(=O)ccc2O1
InChIInChI=1S/C10H12F2N2O2/c1-10(11,12)8-5-13-4-6-7(16-8)2-3-9(15)14-6/h2-3,8,13H,4-5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyJKWCUDJVCCOJIV-QMMMGPOBSA-N
XLogP0.88
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one?
The IUPAC name of (2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one (CID 169261462) is (2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one.
What is the SMILES notation for (2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one?
The canonical SMILES for (2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one is CC(F)(F)[C@@H]1CNCc2[nH]c(=O)ccc2O1.
What is the InChIKey of (2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one?
The InChIKey is JKWCUDJVCCOJIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-10(11,12)8-5-13-4-6-7(16-8)2-3-9(15)14-6/h2-3,8,13H,4-5H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one?
(2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one has a molecular weight of 230.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1-difluoroethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one is sourced from PubChem (CID 169261462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).