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

C31H35ClF2N2O3 — CID 3077301

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

3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 3077301) has the molecular formula C31H35ClF2N2O3 and a molecular weight of 557.08 g/mol. Its IUPAC name is 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

• Compound Name: 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
• PubChem CID: 3077301
• Molecular Formula: C31H35ClF2N2O3
• Molecular Weight: 557.08 g/mol
• Exact Mass: 556.23
• IUPAC Name: 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
• SMILES: CC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.Cl
• InChI: InChI=1S/C31H34F2N2O3.ClH/c1-30(37)31(38-29(36)35(30)22-23-6-3-2-4-7-23)17-20-34(21-18-31)19-5-8-28(24-9-13-26(32)14-10-24)25-11-15-27(33)16-12-25;/h2-4,6-7,9-16,28,37H,5,8,17-22H2,1H3;1H
• InChIKey: UQNVCGXELDWMMF-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.08
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?

The IUPAC name of 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (CID 3077301) is 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.

What is the SMILES notation for 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?

The canonical SMILES for 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is CC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.Cl.

What is the InChIKey of 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?

The InChIKey is UQNVCGXELDWMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2O3.ClH/c1-30(37)31(38-29(36)35(30)22-23-6-3-2-4-7-23)17-20-34(21-18-31)19-5-8-28(24-9-13-26(32)14-10-24)25-11-15-27(33)16-12-25;/h2-4,6-7,9-16,28,37H,5,8,17-22H2,1H3;1H.

What are the key properties of 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?

3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 557.08 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 3077301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).