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

C20H19N5O4 — CID 130299352

IUPAC5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@H]1Oc2ncccc2N(C)C(=O)[C@H]1NC(=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C20H19N5O4/c1-12-16(20(27)25(2)14-9-6-10-21-18(14)28-12)22-17(26)19-24-23-15(29-19)11-13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,22,26)/t12-,16+/m1/s1
InChIKeyMTHSBTJGVCVVDE-WBMJQRKESA-N
MW393.40 g/mol
LogP1.60
Rot. Bonds4

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

5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130299352) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID130299352
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@H]1Oc2ncccc2N(C)C(=O)[C@H]1NC(=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C20H19N5O4/c1-12-16(20(27)25(2)14-9-6-10-21-18(14)28-12)22-17(26)19-24-23-15(29-19)11-13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,22,26)/t12-,16+/m1/s1
InChIKeyMTHSBTJGVCVVDE-WBMJQRKESA-N
XLogP1.60
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 130299352) is 5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is C[C@H]1Oc2ncccc2N(C)C(=O)[C@H]1NC(=O)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of 5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is MTHSBTJGVCVVDE-WBMJQRKESA-N. The full InChI is InChI=1S/C20H19N5O4/c1-12-16(20(27)25(2)14-9-6-10-21-18(14)28-12)22-17(26)19-24-23-15(29-19)11-13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,22,26)/t12-,16+/m1/s1.
What are the key properties of 5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130299352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).