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

C30H33ClF2N2O3 — CID 3077304

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCC1(O)N(c2ccccc2)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.Cl
InChIInChI=1S/C30H32F2N2O3.ClH/c1-29(36)30(37-28(35)34(29)26-6-3-2-4-7-26)17-20-33(21-18-30)19-5-8-27(22-9-13-24(31)14-10-22)23-11-15-25(32)16-12-23;/h2-4,6-7,9-16,27,36H,5,8,17-21H2,1H3;1H
InChIKeyZMPRUADVLMJBKQ-UHFFFAOYSA-N
MW543.05 g/mol
LogP6.50
Rot. Bonds7

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

8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 3077304) has the molecular formula C30H33ClF2N2O3 and a molecular weight of 543.05 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID3077304
Molecular FormulaC30H33ClF2N2O3
Molecular Weight543.05 g/mol
Exact Mass542.21
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCC1(O)N(c2ccccc2)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.Cl
InChIInChI=1S/C30H32F2N2O3.ClH/c1-29(36)30(37-28(35)34(29)26-6-3-2-4-7-26)17-20-33(21-18-30)19-5-8-27(22-9-13-24(31)14-10-22)23-11-15-25(32)16-12-23;/h2-4,6-7,9-16,27,36H,5,8,17-21H2,1H3;1H
InChIKeyZMPRUADVLMJBKQ-UHFFFAOYSA-N
XLogP6.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (CID 3077304) is 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is CC1(O)N(c2ccccc2)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.Cl.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is ZMPRUADVLMJBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O3.ClH/c1-29(36)30(37-28(35)34(29)26-6-3-2-4-7-26)17-20-33(21-18-30)19-5-8-27(22-9-13-24(31)14-10-22)23-11-15-25(32)16-12-23;/h2-4,6-7,9-16,27,36H,5,8,17-21H2,1H3;1H.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 543.05 g/mol, XLogP of 6.50, 7 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]-4-hydroxy-4-methyl-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 3077304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).