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

C29H37ClN2O3 — CID 21418248

IUPAC8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCl.O=C1CC2(CCCC2)CC(=O)N1CCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C29H36N2O3.ClH/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;1H
InChIKeyNDJOXGBQNVMKKD-UHFFFAOYSA-N
MW497.08 g/mol
LogP5.17
Rot. Bonds6

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

8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (PubChem CID 21418248) has the molecular formula C29H37ClN2O3 and a molecular weight of 497.08 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;hydrochloride.

Molecular Properties

Compound Name8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
PubChem CID21418248
Molecular FormulaC29H37ClN2O3
Molecular Weight497.08 g/mol
Exact Mass496.25
IUPAC Name8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCl.O=C1CC2(CCCC2)CC(=O)N1CCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C29H36N2O3.ClH/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;1H
InChIKeyNDJOXGBQNVMKKD-UHFFFAOYSA-N
XLogP5.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.08
LogP ≤ 55.17
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;hydrochloride?
The IUPAC name of 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (CID 21418248) is 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.
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;hydrochloride?
The canonical SMILES for 8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is Cl.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;hydrochloride?
The InChIKey is NDJOXGBQNVMKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3.ClH/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;1H.
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;hydrochloride?
8-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride has a molecular weight of 497.08 g/mol, XLogP of 5.17, 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;hydrochloride is sourced from PubChem (CID 21418248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).