5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide

C21H19N3O4 — CID 118564393

IUPAC5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C21H19N3O4/c25-20-17(10-11-27-19-9-5-4-8-16(19)22-20)23-21(26)18-13-15(28-24-18)12-14-6-2-1-3-7-14/h1-9,13,17H,10-12H2,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyLJJNVLRAHSNYBH-KRWDZBQOSA-N
MW377.40 g/mol
LogP2.79
Rot. Bonds4

About 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 118564393) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID118564393
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C21H19N3O4/c25-20-17(10-11-27-19-9-5-4-8-16(19)22-20)23-21(26)18-13-15(28-24-18)12-14-6-2-1-3-7-14/h1-9,13,17H,10-12H2,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyLJJNVLRAHSNYBH-KRWDZBQOSA-N
XLogP2.79
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

Gsk481
CID 90351311
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5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557507
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5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3494857
N-cyclohexyl-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide (CID 118564393) is 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CCOc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1.
What is the InChIKey of 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is LJJNVLRAHSNYBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20-17(10-11-27-19-9-5-4-8-16(19)22-20)23-21(26)18-13-15(28-24-18)12-14-6-2-1-3-7-14/h1-9,13,17H,10-12H2,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118564393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).