6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

C17H12F5N5O3 — CID 145225049

IUPAC6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESNC(=O)c1nc2cccc(C(F)(F)F)n2n1.O=C1CCOc2cc(F)cc(F)c2N1
InChIInChI=1S/C9H7F2NO2.C8H5F3N4O/c10-5-3-6(11)9-7(4-5)14-2-1-8(13)12-9;9-8(10,11)4-2-1-3-5-13-7(6(12)16)14-15(4)5/h3-4H,1-2H2,(H,12,13);1-3H,(H2,12,16)
InChIKeyJPTFUAJSXXYCSU-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.53
Rot. Bonds1

About 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 145225049) has the molecular formula C17H12F5N5O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
PubChem CID145225049
Molecular FormulaC17H12F5N5O3
Molecular Weight429.31 g/mol
Exact Mass429.09
IUPAC Name6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESNC(=O)c1nc2cccc(C(F)(F)F)n2n1.O=C1CCOc2cc(F)cc(F)c2N1
InChIInChI=1S/C9H7F2NO2.C8H5F3N4O/c10-5-3-6(11)9-7(4-5)14-2-1-8(13)12-9;9-8(10,11)4-2-1-3-5-13-7(6(12)16)14-15(4)5/h3-4H,1-2H2,(H,12,13);1-3H,(H2,12,16)
InChIKeyJPTFUAJSXXYCSU-UHFFFAOYSA-N
XLogP2.53
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (CID 145225049) is 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is NC(=O)c1nc2cccc(C(F)(F)F)n2n1.O=C1CCOc2cc(F)cc(F)c2N1.
What is the InChIKey of 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is JPTFUAJSXXYCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2.C8H5F3N4O/c10-5-3-6(11)9-7(4-5)14-2-1-8(13)12-9;9-8(10,11)4-2-1-3-5-13-7(6(12)16)14-15(4)5/h3-4H,1-2H2,(H,12,13);1-3H,(H2,12,16).
What are the key properties of 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 429.31 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 145225049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).