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

C27H35ClF2N2O3 — CID 3077319

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCC(C)N1C(=O)OC2(CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1(C)O.Cl
InChIInChI=1S/C27H34F2N2O3.ClH/c1-19(2)31-25(32)34-27(26(31,3)33)14-17-30(18-15-27)16-4-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21;/h6-13,19,24,33H,4-5,14-18H2,1-3H3;1H
InChIKeyVJDOORVWJXDXJE-UHFFFAOYSA-N
MW509.04 g/mol
LogP5.70
Rot. Bonds7

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

8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 3077319) has the molecular formula C27H35ClF2N2O3 and a molecular weight of 509.04 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-propan-2-yl-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-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID3077319
Molecular FormulaC27H35ClF2N2O3
Molecular Weight509.04 g/mol
Exact Mass508.23
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCC(C)N1C(=O)OC2(CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1(C)O.Cl
InChIInChI=1S/C27H34F2N2O3.ClH/c1-19(2)31-25(32)34-27(26(31,3)33)14-17-30(18-15-27)16-4-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21;/h6-13,19,24,33H,4-5,14-18H2,1-3H3;1H
InChIKeyVJDOORVWJXDXJE-UHFFFAOYSA-N
XLogP5.70
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.04
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride with MolForge

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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-propan-2-yl-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-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (CID 3077319) is 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is CC(C)N1C(=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]-4-hydroxy-4-methyl-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is VJDOORVWJXDXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O3.ClH/c1-19(2)31-25(32)34-27(26(31,3)33)14-17-30(18-15-27)16-4-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21;/h6-13,19,24,33H,4-5,14-18H2,1-3H3;1H.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 509.04 g/mol, XLogP of 5.70, 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-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 3077319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).