[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone

C27H33FN4O4S — CID 90852734

About [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone

[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone (PubChem CID 90852734) has the molecular formula C27H33FN4O4S and a molecular weight of 528.65 g/mol. Its IUPAC name is [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone
• PubChem CID: 90852734
• Molecular Formula: C27H33FN4O4S
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.22
• IUPAC Name: [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone
• SMILES: O=C(C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1)N1CCN(CCCc2ccccc2)CC1
• InChI: InChI=1S/C27H33FN4O4S/c28-23-8-10-24(11-9-23)37(34,35)32-15-12-27(13-16-32)21-25(29-36-27)26(33)31-19-17-30(18-20-31)14-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-11,21,29H,4,7,12-20H2
• InChIKey: OEOYSHUMGIWTAZ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone (CID 90852734) is [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone is O=C(C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1)N1CCN(CCCc2ccccc2)CC1.

What is the InChIKey of [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone?

The InChIKey is OEOYSHUMGIWTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O4S/c28-23-8-10-24(11-9-23)37(34,35)32-15-12-27(13-16-32)21-25(29-36-27)26(33)31-19-17-30(18-20-31)14-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-11,21,29H,4,7,12-20H2.

What are the key properties of [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone?

[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone has a molecular weight of 528.65 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90852734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).