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

C20H16FN7O3 — CID 130299295

IUPAC5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3cc(F)cc(C#N)c3)n2)COc2cccnc21
InChIInChI=1S/C20H16FN7O3/c1-28-18-15(3-2-4-23-18)31-10-14(20(28)30)24-19(29)17-25-16(26-27-17)8-11-5-12(9-22)7-13(21)6-11/h2-7,14H,8,10H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyNEQXDQDGYYUSIH-UHFFFAOYSA-N
MW421.39 g/mol
LogP0.96
Rot. Bonds4

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

5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130299295) has the molecular formula C20H16FN7O3 and a molecular weight of 421.39 g/mol. Its IUPAC name is 5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID130299295
Molecular FormulaC20H16FN7O3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3cc(F)cc(C#N)c3)n2)COc2cccnc21
InChIInChI=1S/C20H16FN7O3/c1-28-18-15(3-2-4-23-18)31-10-14(20(28)30)24-19(29)17-25-16(26-27-17)8-11-5-12(9-22)7-13(21)6-11/h2-7,14H,8,10H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyNEQXDQDGYYUSIH-UHFFFAOYSA-N
XLogP0.96
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (CID 130299295) is 5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3cc(F)cc(C#N)c3)n2)COc2cccnc21.
What is the InChIKey of 5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is NEQXDQDGYYUSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O3/c1-28-18-15(3-2-4-23-18)31-10-14(20(28)30)24-19(29)17-25-16(26-27-17)8-11-5-12(9-22)7-13(21)6-11/h2-7,14H,8,10H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 421.39 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130299295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).