5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide

C20H17F2N5O3 — CID 130299292

IUPAC5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2cc(F)n(Cc3ccc(F)cc3)n2)COc2cccnc21
InChIInChI=1S/C20H17F2N5O3/c1-26-18-16(3-2-8-23-18)30-11-15(20(26)29)24-19(28)14-9-17(22)27(25-14)10-12-4-6-13(21)7-5-12/h2-9,15H,10-11H2,1H3,(H,24,28)
InChIKeyQRUAGAMMYBOYRN-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.76
Rot. Bonds4

About 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide

5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide (PubChem CID 130299292) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
PubChem CID130299292
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2cc(F)n(Cc3ccc(F)cc3)n2)COc2cccnc21
InChIInChI=1S/C20H17F2N5O3/c1-26-18-16(3-2-8-23-18)30-11-15(20(26)29)24-19(28)14-9-17(22)27(25-14)10-12-4-6-13(21)7-5-12/h2-9,15H,10-11H2,1H3,(H,24,28)
InChIKeyQRUAGAMMYBOYRN-UHFFFAOYSA-N
XLogP1.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide (CID 130299292) is 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide is CN1C(=O)C(NC(=O)c2cc(F)n(Cc3ccc(F)cc3)n2)COc2cccnc21.
What is the InChIKey of 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide?
The InChIKey is QRUAGAMMYBOYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-26-18-16(3-2-8-23-18)30-11-15(20(26)29)24-19(28)14-9-17(22)27(25-14)10-12-4-6-13(21)7-5-12/h2-9,15H,10-11H2,1H3,(H,24,28).
What are the key properties of 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide?
5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide has a molecular weight of 413.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 130299292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).