8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride

C34H49ClF2N2O3 — CID 3077241

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCCCCCCCCCCN1C(=O)OC2(CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1(C)O.Cl
InChIInChI=1S/C34H48F2N2O3.ClH/c1-3-4-5-6-7-8-9-10-24-38-32(39)41-34(33(38,2)40)21-25-37(26-22-34)23-11-12-31(27-13-17-29(35)18-14-27)28-15-19-30(36)20-16-28;/h13-20,31,40H,3-12,21-26H2,1-2H3;1H
InChIKeyBKSBDIQSJYFMIX-UHFFFAOYSA-N
MW607.23 g/mol
LogP8.43
Rot. Bonds15

About 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride

8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 3077241) has the molecular formula C34H49ClF2N2O3 and a molecular weight of 607.23 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID3077241
Molecular FormulaC34H49ClF2N2O3
Molecular Weight607.23 g/mol
Exact Mass606.34
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCCCCCCCCCCN1C(=O)OC2(CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1(C)O.Cl
InChIInChI=1S/C34H48F2N2O3.ClH/c1-3-4-5-6-7-8-9-10-24-38-32(39)41-34(33(38,2)40)21-25-37(26-22-34)23-11-12-31(27-13-17-29(35)18-14-27)28-15-19-30(36)20-16-28;/h13-20,31,40H,3-12,21-26H2,1-2H3;1H
InChIKeyBKSBDIQSJYFMIX-UHFFFAOYSA-N
XLogP8.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.23
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (CID 3077241) is 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is CCCCCCCCCCN1C(=O)OC2(CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1(C)O.Cl.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is BKSBDIQSJYFMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48F2N2O3.ClH/c1-3-4-5-6-7-8-9-10-24-38-32(39)41-34(33(38,2)40)21-25-37(26-22-34)23-11-12-31(27-13-17-29(35)18-14-27)28-15-19-30(36)20-16-28;/h13-20,31,40H,3-12,21-26H2,1-2H3;1H.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 607.23 g/mol, XLogP of 8.43, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,4-bis(4-fluorophenyl)butyl]-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 3077241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).