8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C23H33N3O6 — CID 172913329

About 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172913329) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

• Compound Name: 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• PubChem CID: 172913329
• Molecular Formula: C23H33N3O6
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.24
• IUPAC Name: 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• SMILES: CN(C)CC1CC2(CCN(C(=O)CN3CCOc4ccccc4C3)CC2)C(=O)O1.O=CO
• InChI: InChI=1S/C22H31N3O4.CH2O2/c1-23(2)15-18-13-22(21(27)29-18)7-9-25(10-8-22)20(26)16-24-11-12-28-19-6-4-3-5-17(19)14-24;2-1-3/h3-6,18H,7-16H2,1-2H3;1H,(H,2,3)
• InChIKey: RKIJXWZKOSSCDD-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The IUPAC name of 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172913329) is 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

What is the SMILES notation for 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The canonical SMILES for 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is CN(C)CC1CC2(CCN(C(=O)CN3CCOc4ccccc4C3)CC2)C(=O)O1.O=CO.

What is the InChIKey of 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The InChIKey is RKIJXWZKOSSCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4.CH2O2/c1-23(2)15-18-13-22(21(27)29-18)7-9-25(10-8-22)20(26)16-24-11-12-28-19-6-4-3-5-17(19)14-24;2-1-3/h3-6,18H,7-16H2,1-2H3;1H,(H,2,3).

What are the key properties of 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 447.53 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172913329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).