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

C33H45ClN2O3 — CID 21418242

IUPAC8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCl.O=C1CC2(CCCC2)CC(=O)N1CCCCCCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C33H44N2O3.ClH/c36-30-26-32(18-10-11-19-32)27-31(37)35(30)22-13-3-1-2-12-21-34-23-20-33(38-25-24-34,28-14-6-4-7-15-28)29-16-8-5-9-17-29;/h4-9,14-17H,1-3,10-13,18-27H2;1H
InChIKeyDWUIBKMZDUNTLL-UHFFFAOYSA-N
MW553.19 g/mol
LogP6.73
Rot. Bonds10

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

8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (PubChem CID 21418242) has the molecular formula C33H45ClN2O3 and a molecular weight of 553.19 g/mol. Its IUPAC name is 8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.

Molecular Properties

Compound Name8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
PubChem CID21418242
Molecular FormulaC33H45ClN2O3
Molecular Weight553.19 g/mol
Exact Mass552.31
IUPAC Name8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCl.O=C1CC2(CCCC2)CC(=O)N1CCCCCCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C33H44N2O3.ClH/c36-30-26-32(18-10-11-19-32)27-31(37)35(30)22-13-3-1-2-12-21-34-23-20-33(38-25-24-34,28-14-6-4-7-15-28)29-16-8-5-9-17-29;/h4-9,14-17H,1-3,10-13,18-27H2;1H
InChIKeyDWUIBKMZDUNTLL-UHFFFAOYSA-N
XLogP6.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.19
LogP ≤ 56.73
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-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The IUPAC name of 8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (CID 21418242) is 8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.
What is the SMILES notation for 8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The canonical SMILES for 8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCCCCN1CCOC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of 8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The InChIKey is DWUIBKMZDUNTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O3.ClH/c36-30-26-32(18-10-11-19-32)27-31(37)35(30)22-13-3-1-2-12-21-34-23-20-33(38-25-24-34,28-14-6-4-7-15-28)29-16-8-5-9-17-29;/h4-9,14-17H,1-3,10-13,18-27H2;1H.
What are the key properties of 8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride has a molecular weight of 553.19 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(7,7-diphenyl-1,4-oxazepan-4-yl)heptyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is sourced from PubChem (CID 21418242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).