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

C29H36Cl2N2O3 — CID 21418245

IUPAC8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCl.O=C1CC2(CCCC2)CC(=O)N1CCCN1CCOC(c2ccccc2)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H35ClN2O3.ClH/c30-25-11-6-10-24(20-25)29(23-8-2-1-3-9-23)14-17-31(18-19-35-29)15-7-16-32-26(33)21-28(22-27(32)34)12-4-5-13-28;/h1-3,6,8-11,20H,4-5,7,12-19,21-22H2;1H
InChIKeyZUCMKGCTKXBYRS-UHFFFAOYSA-N
MW531.52 g/mol
LogP5.83
Rot. Bonds6

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

8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (PubChem CID 21418245) has the molecular formula C29H36Cl2N2O3 and a molecular weight of 531.52 g/mol. Its IUPAC name is 8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.

Molecular Properties

Compound Name8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
PubChem CID21418245
Molecular FormulaC29H36Cl2N2O3
Molecular Weight531.52 g/mol
Exact Mass530.21
IUPAC Name8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
SMILESCl.O=C1CC2(CCCC2)CC(=O)N1CCCN1CCOC(c2ccccc2)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H35ClN2O3.ClH/c30-25-11-6-10-24(20-25)29(23-8-2-1-3-9-23)14-17-31(18-19-35-29)15-7-16-32-26(33)21-28(22-27(32)34)12-4-5-13-28;/h1-3,6,8-11,20H,4-5,7,12-19,21-22H2;1H
InChIKeyZUCMKGCTKXBYRS-UHFFFAOYSA-N
XLogP5.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.83
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-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The IUPAC name of 8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride (CID 21418245) is 8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride.
What is the SMILES notation for 8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The canonical SMILES for 8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is Cl.O=C1CC2(CCCC2)CC(=O)N1CCCN1CCOC(c2ccccc2)(c2cccc(Cl)c2)CC1.
What is the InChIKey of 8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
The InChIKey is ZUCMKGCTKXBYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O3.ClH/c30-25-11-6-10-24(20-25)29(23-8-2-1-3-9-23)14-17-31(18-19-35-29)15-7-16-32-26(33)21-28(22-27(32)34)12-4-5-13-28;/h1-3,6,8-11,20H,4-5,7,12-19,21-22H2;1H.
What are the key properties of 8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride?
8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride has a molecular weight of 531.52 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[7-(3-chlorophenyl)-7-phenyl-1,4-oxazepan-4-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride is sourced from PubChem (CID 21418245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).