6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C17H17F4N5O3 — CID 145225532

IUPAC6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1cc(F)c2c(c1)OCCC(=O)N2.NC(=O)c1nc2n(n1)C(C(F)(F)F)CC2
InChIInChI=1S/C10H10FNO2.C7H7F3N4O/c1-6-4-7(11)10-8(5-6)14-3-2-9(13)12-10;8-7(9,10)3-1-2-4-12-6(5(11)15)13-14(3)4/h4-5H,2-3H2,1H3,(H,12,13);3H,1-2H2,(H2,11,15)
InChIKeyDVXLJULBIURXJJ-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.28
Rot. Bonds1

About 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 145225532) has the molecular formula C17H17F4N5O3 and a molecular weight of 415.35 g/mol. Its IUPAC name is 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID145225532
Molecular FormulaC17H17F4N5O3
Molecular Weight415.35 g/mol
Exact Mass415.13
IUPAC Name6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1cc(F)c2c(c1)OCCC(=O)N2.NC(=O)c1nc2n(n1)C(C(F)(F)F)CC2
InChIInChI=1S/C10H10FNO2.C7H7F3N4O/c1-6-4-7(11)10-8(5-6)14-3-2-9(13)12-10;8-7(9,10)3-1-2-4-12-6(5(11)15)13-14(3)4/h4-5H,2-3H2,1H3,(H,12,13);3H,1-2H2,(H2,11,15)
InChIKeyDVXLJULBIURXJJ-UHFFFAOYSA-N
XLogP2.28
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 145225532) is 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is Cc1cc(F)c2c(c1)OCCC(=O)N2.NC(=O)c1nc2n(n1)C(C(F)(F)F)CC2.
What is the InChIKey of 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is DVXLJULBIURXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2.C7H7F3N4O/c1-6-4-7(11)10-8(5-6)14-3-2-9(13)12-10;8-7(9,10)3-1-2-4-12-6(5(11)15)13-14(3)4/h4-5H,2-3H2,1H3,(H,12,13);3H,1-2H2,(H2,11,15).
What are the key properties of 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 415.35 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 145225532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).