8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

C30H38N2O3 — CID 21418244

IUPAC8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C30H38N2O3/c33-27-23-29(15-7-8-16-29)24-28(34)32(27)19-10-9-18-31-20-17-30(35-22-21-31,25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-6,11-14H,7-10,15-24H2
InChIKeyZVQBQJRVESEGAR-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.14
Rot. Bonds7

About 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 21418244) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID21418244
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C30H38N2O3/c33-27-23-29(15-7-8-16-29)24-28(34)32(27)19-10-9-18-31-20-17-30(35-22-21-31,25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-6,11-14H,7-10,15-24H2
InChIKeyZVQBQJRVESEGAR-UHFFFAOYSA-N
XLogP5.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 21418244) is 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCOC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is ZVQBQJRVESEGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c33-27-23-29(15-7-8-16-29)24-28(34)32(27)19-10-9-18-31-20-17-30(35-22-21-31,25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-6,11-14H,7-10,15-24H2.
What are the key properties of 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 474.65 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(7,7-diphenyl-1,4-oxazepan-4-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 21418244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).