8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride

C28H35ClN2O3 — CID 21418252

IUPAC8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCl.O=C1CC2(CCCC2)CC(=O)N1CCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C28H34N2O3.ClH/c31-25-21-27(13-7-8-14-27)22-26(32)30(25)18-17-29-16-15-28(33-20-19-29,23-9-3-1-4-10-23)24-11-5-2-6-12-24;/h1-6,9-12H,7-8,13-22H2;1H
InChIKeyABUMGPPZMPNXJS-UHFFFAOYSA-N
MW483.05 g/mol
LogP4.78
Rot. Bonds5

About 8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride

8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (PubChem CID 21418252) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is 8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.

Molecular Properties

Compound Name8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
PubChem CID21418252
Molecular FormulaC28H35ClN2O3
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC Name8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCl.O=C1CC2(CCCC2)CC(=O)N1CCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C28H34N2O3.ClH/c31-25-21-27(13-7-8-14-27)22-26(32)30(25)18-17-29-16-15-28(33-20-19-29,23-9-3-1-4-10-23)24-11-5-2-6-12-24;/h1-6,9-12H,7-8,13-22H2;1H
InChIKeyABUMGPPZMPNXJS-UHFFFAOYSA-N
XLogP4.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.05
LogP ≤ 54.78
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-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The IUPAC name of 8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (CID 21418252) is 8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.
What is the SMILES notation for 8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The canonical SMILES for 8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is Cl.O=C1CC2(CCCC2)CC(=O)N1CCN1CCOC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of 8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The InChIKey is ABUMGPPZMPNXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3.ClH/c31-25-21-27(13-7-8-14-27)22-26(32)30(25)18-17-29-16-15-28(33-20-19-29,23-9-3-1-4-10-23)24-11-5-2-6-12-24;/h1-6,9-12H,7-8,13-22H2;1H.
What are the key properties of 8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride has a molecular weight of 483.05 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(7,7-diphenyl-1,4-oxazepan-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is sourced from PubChem (CID 21418252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).