9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C19H25N3O4 — CID 56882757

About 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 56882757) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
• PubChem CID: 56882757
• Molecular Formula: C19H25N3O4
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.18
• IUPAC Name: 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
• SMILES: CN1CC2(CCCN(C(=O)CN3CCOc4ccccc4C3)C2)OC1=O
• InChI: InChI=1S/C19H25N3O4/c1-20-13-19(26-18(20)24)7-4-8-22(14-19)17(23)12-21-9-10-25-16-6-3-2-5-15(16)11-21/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: CRSKGEDBSHIHBK-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The IUPAC name of 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 56882757) is 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CN1CC2(CCCN(C(=O)CN3CCOc4ccccc4C3)C2)OC1=O.

What is the InChIKey of 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The InChIKey is CRSKGEDBSHIHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-20-13-19(26-18(20)24)7-4-8-22(14-19)17(23)12-21-9-10-25-16-6-3-2-5-15(16)11-21/h2-3,5-6H,4,7-14H2,1H3.

What are the key properties of 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 359.43 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 56882757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).