8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione

C29H36N2O3 — CID 21418249

IUPAC8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C29H36N2O3/c32-26-22-28(14-7-8-15-28)23-27(33)31(26)18-9-17-30-19-16-29(34-21-20-30,24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,10-13H,7-9,14-23H2
InChIKeyHTJMVBACXROANF-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.75
Rot. Bonds6

About 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione

8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 21418249) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID21418249
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C29H36N2O3/c32-26-22-28(14-7-8-15-28)23-27(33)31(26)18-9-17-30-19-16-29(34-21-20-30,24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,10-13H,7-9,14-23H2
InChIKeyHTJMVBACXROANF-UHFFFAOYSA-N
XLogP4.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione (CID 21418249) is 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCN1CCOC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is HTJMVBACXROANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c32-26-22-28(14-7-8-15-28)23-27(33)31(26)18-9-17-30-19-16-29(34-21-20-30,24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,10-13H,7-9,14-23H2.
What are the key properties of 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 460.62 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 21418249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).