5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C21H20FN7O3 — CID 155175347

IUPAC5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESC/N=C/c1cc(F)cc(Cc2nc(C(=O)N[C@H]3COc4cccnc4N(C)C3=O)n[nH]2)c1
InChIInChI=1S/C21H20FN7O3/c1-23-10-13-6-12(7-14(22)8-13)9-17-26-18(28-27-17)20(30)25-15-11-32-16-4-3-5-24-19(16)29(2)21(15)31/h3-8,10,15H,9,11H2,1-2H3,(H,25,30)(H,26,27,28)/b23-10+/t15-/m0/s1
InChIKeyOUNJCXNPHKQTJX-MQEPLNOPSA-N
MW437.44 g/mol
LogP1.13
Rot. Bonds5

About 5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 155175347) has the molecular formula C21H20FN7O3 and a molecular weight of 437.44 g/mol. Its IUPAC name is 5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-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-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID155175347
Molecular FormulaC21H20FN7O3
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC Name5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESC/N=C/c1cc(F)cc(Cc2nc(C(=O)N[C@H]3COc4cccnc4N(C)C3=O)n[nH]2)c1
InChIInChI=1S/C21H20FN7O3/c1-23-10-13-6-12(7-14(22)8-13)9-17-26-18(28-27-17)20(30)25-15-11-32-16-4-3-5-24-19(16)29(2)21(15)31/h3-8,10,15H,9,11H2,1-2H3,(H,25,30)(H,26,27,28)/b23-10+/t15-/m0/s1
InChIKeyOUNJCXNPHKQTJX-MQEPLNOPSA-N
XLogP1.13
TPSA125.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-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-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 155175347) is 5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-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-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-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-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is C/N=C/c1cc(F)cc(Cc2nc(C(=O)N[C@H]3COc4cccnc4N(C)C3=O)n[nH]2)c1.
What is the InChIKey of 5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-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 OUNJCXNPHKQTJX-MQEPLNOPSA-N. The full InChI is InChI=1S/C21H20FN7O3/c1-23-10-13-6-12(7-14(22)8-13)9-17-26-18(28-27-17)20(30)25-15-11-32-16-4-3-5-24-19(16)29(2)21(15)31/h3-8,10,15H,9,11H2,1-2H3,(H,25,30)(H,26,27,28)/b23-10+/t15-/m0/s1.
What are the key properties of 5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-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 437.44 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-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 155175347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).