(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

C21H21N7O3 — CID 134417456

IUPAC(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
SMILESC=N/C(=N\N(C)Cc1cccc(C#N)c1)C(=O)N[C@H]1COc2cccnc2N(C)C1=O
InChIInChI=1S/C21H21N7O3/c1-23-18(26-27(2)12-15-7-4-6-14(10-15)11-22)20(29)25-16-13-31-17-8-5-9-24-19(17)28(3)21(16)30/h4-10,16H,1,12-13H2,2-3H3,(H,25,29)/b26-18-/t16-/m0/s1
InChIKeyPHJDPQKWKCHPGZ-KAIAUPILSA-N
MW419.45 g/mol
LogP0.94
Rot. Bonds4

About (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

(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 (PubChem CID 134417456) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134417456
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name(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
SMILESC=N/C(=N\N(C)Cc1cccc(C#N)c1)C(=O)N[C@H]1COc2cccnc2N(C)C1=O
InChIInChI=1S/C21H21N7O3/c1-23-18(26-27(2)12-15-7-4-6-14(10-15)11-22)20(29)25-16-13-31-17-8-5-9-24-19(17)28(3)21(16)30/h4-10,16H,1,12-13H2,2-3H3,(H,25,29)/b26-18-/t16-/m0/s1
InChIKeyPHJDPQKWKCHPGZ-KAIAUPILSA-N
XLogP0.94
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=N/C(=N\N(C)Cc1cccc(C#N)c1)C(=O)N[C@H]1COc2cccnc2N(C)C1=O.
What is the InChIKey of (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?
The InChIKey is PHJDPQKWKCHPGZ-KAIAUPILSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-23-18(26-27(2)12-15-7-4-6-14(10-15)11-22)20(29)25-16-13-31-17-8-5-9-24-19(17)28(3)21(16)30/h4-10,16H,1,12-13H2,2-3H3,(H,25,29)/b26-18-/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.45 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134417456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).