N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

C28H30N4O5 — CID 177083624

About N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 177083624) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 177083624
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2ccon2)[C@H](Cc2ccccc2)Oc2ccc(N3CC4(CCOCC4)C3)cc21
• InChI: InChI=1S/C28H30N4O5/c1-31-22-16-20(32-17-28(18-32)10-13-35-14-11-28)7-8-23(22)37-24(15-19-5-3-2-4-6-19)25(27(31)34)29-26(33)21-9-12-36-30-21/h2-9,12,16,24-25H,10-11,13-15,17-18H2,1H3,(H,29,33)/t24-,25-/m0/s1
• InChIKey: UWXPJLOMUAILCJ-DQEYMECFSA-N
• XLogP: 3.06
• TPSA: 97.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 177083624) is N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ccon2)[C@H](Cc2ccccc2)Oc2ccc(N3CC4(CCOCC4)C3)cc21.

What is the InChIKey of N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is UWXPJLOMUAILCJ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-31-22-16-20(32-17-28(18-32)10-13-35-14-11-28)7-8-23(22)37-24(15-19-5-3-2-4-6-19)25(27(31)34)29-26(33)21-9-12-36-30-21/h2-9,12,16,24-25H,10-11,13-15,17-18H2,1H3,(H,29,33)/t24-,25-/m0/s1.

What are the key properties of N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?

N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 177083624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).