8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde

C26H28FN3O4S — CID 90991260

About 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde

8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde (PubChem CID 90991260) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde.

Molecular Properties

• Compound Name: 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde
• PubChem CID: 90991260
• Molecular Formula: C26H28FN3O4S
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.18
• IUPAC Name: 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde
• SMILES: O=CC1=C(N2CC=C(c3ccc(F)cc3)CC2)C2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1
• InChI: InChI=1S/C26H28FN3O4S/c27-23-8-6-21(7-9-23)22-10-14-29(15-11-22)25-24(18-31)28-34-26(25)12-16-30(17-13-26)35(32,33)19-20-4-2-1-3-5-20/h1-10,18,28H,11-17,19H2
• InChIKey: ULKFJGXTLHNIKW-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde?

The IUPAC name of 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde (CID 90991260) is 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde.

What is the SMILES notation for 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde?

The canonical SMILES for 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde is O=CC1=C(N2CC=C(c3ccc(F)cc3)CC2)C2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1.

What is the InChIKey of 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde?

The InChIKey is ULKFJGXTLHNIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c27-23-8-6-21(7-9-23)22-10-14-29(15-11-22)25-24(18-31)28-34-26(25)12-16-30(17-13-26)35(32,33)19-20-4-2-1-3-5-20/h1-10,18,28H,11-17,19H2.

What are the key properties of 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde?

8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde has a molecular weight of 497.59 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde is sourced from PubChem (CID 90991260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).