5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide

C19H16N4O4 — CID 118557472

IUPAC5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2NC1=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H16N4O4/c24-17-14(11-26-15-9-5-4-8-13(15)20-17)21-18(25)19-23-22-16(27-19)10-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyRHCDPPYQIXEUCP-AWEZNQCLSA-N
MW364.36 g/mol
LogP1.79
Rot. Bonds4

About 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide

5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 118557472) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID118557472
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2NC1=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H16N4O4/c24-17-14(11-26-15-9-5-4-8-13(15)20-17)21-18(25)19-23-22-16(27-19)10-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyRHCDPPYQIXEUCP-AWEZNQCLSA-N
XLogP1.79
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 118557472) is 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is O=C(N[C@H]1COc2ccccc2NC1=O)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is RHCDPPYQIXEUCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16N4O4/c24-17-14(11-26-15-9-5-4-8-13(15)20-17)21-18(25)19-23-22-16(27-19)10-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,20,24)(H,21,25)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 364.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 118557472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).