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1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C21H19N7O3 — CID 130298964

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1ncn(Cc2cccc(C#N)c2)n1
InChIInChI=1S/C21H19N7O3/c1-13-17(21(30)27(2)19-16(31-13)7-4-8-23-19)25-20(29)18-24-12-28(26-18)11-15-6-3-5-14(9-15)10-22/h3-9,12-13,17H,11H2,1-2H3,(H,25,29)/t13-,17+/m1/s1
InChIKeyBXHNMHQQVXZADG-DYVFJYSZSA-N
MW417.43 g/mol
LogP1.14
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 130298964) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID130298964
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1ncn(Cc2cccc(C#N)c2)n1
InChIInChI=1S/C21H19N7O3/c1-13-17(21(30)27(2)19-16(31-13)7-4-8-23-19)25-20(29)18-24-12-28(26-18)11-15-6-3-5-14(9-15)10-22/h3-9,12-13,17H,11H2,1-2H3,(H,25,29)/t13-,17+/m1/s1
InChIKeyBXHNMHQQVXZADG-DYVFJYSZSA-N
XLogP1.14
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 130298964) is 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1ncn(Cc2cccc(C#N)c2)n1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is BXHNMHQQVXZADG-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-13-17(21(30)27(2)19-16(31-13)7-4-8-23-19)25-20(29)18-24-12-28(26-18)11-15-6-3-5-14(9-15)10-22/h3-9,12-13,17H,11H2,1-2H3,(H,25,29)/t13-,17+/m1/s1.
What are the key properties of 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130298964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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