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

C10H9F3N2O4 — CID 170312436

IUPAC(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
SMILESO=C(O)N1Cc2[nH]c(=O)ccc2O[C@@H](C(F)(F)F)C1
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)7-4-15(9(17)18)3-5-6(19-7)1-2-8(16)14-5/h1-2,7H,3-4H2,(H,14,16)(H,17,18)/t7-/m1/s1
InChIKeyKFGGAGMPBIDLOC-SSDOTTSWSA-N
MW278.19 g/mol
LogP1.18
Rot. Bonds

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

(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid (PubChem CID 170312436) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
PubChem CID170312436
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Name(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
SMILESO=C(O)N1Cc2[nH]c(=O)ccc2O[C@@H](C(F)(F)F)C1
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)7-4-15(9(17)18)3-5-6(19-7)1-2-8(16)14-5/h1-2,7H,3-4H2,(H,14,16)(H,17,18)/t7-/m1/s1
InChIKeyKFGGAGMPBIDLOC-SSDOTTSWSA-N
XLogP1.18
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
The IUPAC name of (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid (CID 170312436) is (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid.
What is the SMILES notation for (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
The canonical SMILES for (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid is O=C(O)N1Cc2[nH]c(=O)ccc2O[C@@H](C(F)(F)F)C1.
What is the InChIKey of (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
The InChIKey is KFGGAGMPBIDLOC-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c11-10(12,13)7-4-15(9(17)18)3-5-6(19-7)1-2-8(16)14-5/h1-2,7H,3-4H2,(H,14,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid has a molecular weight of 278.19 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid is sourced from PubChem (CID 170312436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).