(2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid

C11H12F2N2O4 — CID 170312482

IUPAC(2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
SMILESCC(F)(F)[C@@H]1CN(C(=O)O)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C11H12F2N2O4/c1-11(12,13)8-5-15(10(17)18)4-6-7(19-8)2-3-9(16)14-6/h2-3,8H,4-5H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyJUPHVICQFHLMOD-QMMMGPOBSA-N
MW274.22 g/mol
LogP1.27
Rot. Bonds1

About (2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid

(2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid (PubChem CID 170312482) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is (2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
PubChem CID170312482
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name(2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
SMILESCC(F)(F)[C@@H]1CN(C(=O)O)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C11H12F2N2O4/c1-11(12,13)8-5-15(10(17)18)4-6-7(19-8)2-3-9(16)14-6/h2-3,8H,4-5H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyJUPHVICQFHLMOD-QMMMGPOBSA-N
XLogP1.27
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.27
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)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
The IUPAC name of (2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid (CID 170312482) is (2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
The canonical SMILES for (2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid is CC(F)(F)[C@@H]1CN(C(=O)O)Cc2[nH]c(=O)ccc2O1.
What is the InChIKey of (2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
The InChIKey is JUPHVICQFHLMOD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-11(12,13)8-5-15(10(17)18)4-6-7(19-8)2-3-9(16)14-6/h2-3,8H,4-5H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
(2S)-2-(1,1-difluoroethyl)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid has a molecular weight of 274.22 g/mol, XLogP of 1.27, 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)-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid is sourced from PubChem (CID 170312482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).