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

C22H17N7O3 — CID 130299330

IUPAC5-cyano-1-[(3-cyanophenyl)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(C#N)n(Cc3cccc(C#N)c3)n2)COc2cccnc21
InChIInChI=1S/C22H17N7O3/c1-28-20-19(6-3-7-25-20)32-13-18(22(28)31)26-21(30)17-9-16(11-24)29(27-17)12-15-5-2-4-14(8-15)10-23/h2-9,18H,12-13H2,1H3,(H,26,30)
InChIKeyNWDJGUSJRBWNMP-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.22
Rot. Bonds4

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

5-cyano-1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide (PubChem CID 130299330) has the molecular formula C22H17N7O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 5-cyano-1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
PubChem CID130299330
Molecular FormulaC22H17N7O3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name5-cyano-1-[(3-cyanophenyl)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(C#N)n(Cc3cccc(C#N)c3)n2)COc2cccnc21
InChIInChI=1S/C22H17N7O3/c1-28-20-19(6-3-7-25-20)32-13-18(22(28)31)26-21(30)17-9-16(11-24)29(27-17)12-15-5-2-4-14(8-15)10-23/h2-9,18H,12-13H2,1H3,(H,26,30)
InChIKeyNWDJGUSJRBWNMP-UHFFFAOYSA-N
XLogP1.22
TPSA136.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 130299353
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
5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 161105514
(2Z)-2-[(3-cyanophenyl)methyl-methylhydrazinylidene]-2-(methylideneamino)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]acetamide
CID 134417456
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
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 130298933
5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide
CID 130299109
CID 162470235
CID 162470235
N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide
CID 130299263
4-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 155794602
3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile
CID 155175332
3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile
CID 126474961

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[(3-cyanophenyl)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-cyano-1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide (CID 130299330) is 5-cyano-1-[(3-cyanophenyl)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-cyano-1-[(3-cyanophenyl)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-cyano-1-[(3-cyanophenyl)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(C#N)n(Cc3cccc(C#N)c3)n2)COc2cccnc21.
What is the InChIKey of 5-cyano-1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide?
The InChIKey is NWDJGUSJRBWNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O3/c1-28-20-19(6-3-7-25-20)32-13-18(22(28)31)26-21(30)17-9-16(11-24)29(27-17)12-15-5-2-4-14(8-15)10-23/h2-9,18H,12-13H2,1H3,(H,26,30).
What are the key properties of 5-cyano-1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide?
5-cyano-1-[(3-cyanophenyl)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 427.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[(3-cyanophenyl)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 130299330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).