4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

C28H30FN3O2 — CID 26278296

About 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (PubChem CID 26278296) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
• PubChem CID: 26278296
• Molecular Formula: C28H30FN3O2
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.23
• IUPAC Name: 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
• SMILES: O=C(NC[C@@H]1CCC2(CCN(Cc3cccnc3)CC2)O1)c1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H30FN3O2/c29-25-9-7-23(8-10-25)22-3-5-24(6-4-22)27(33)31-19-26-11-12-28(34-26)13-16-32(17-14-28)20-21-2-1-15-30-18-21/h1-10,15,18,26H,11-14,16-17,19-20H2,(H,31,33)/t26-/m0/s1
• InChIKey: VMEJGNGJYWFJFP-SANMLTNESA-N
• XLogP: 4.83
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?

The IUPAC name of 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (CID 26278296) is 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.

What is the SMILES notation for 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?

The canonical SMILES for 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCC2(CCN(Cc3cccnc3)CC2)O1)c1ccc(-c2ccc(F)cc2)cc1.

What is the InChIKey of 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?

The InChIKey is VMEJGNGJYWFJFP-SANMLTNESA-N. The full InChI is InChI=1S/C28H30FN3O2/c29-25-9-7-23(8-10-25)22-3-5-24(6-4-22)27(33)31-19-26-11-12-28(34-26)13-16-32(17-14-28)20-21-2-1-15-30-18-21/h1-10,15,18,26H,11-14,16-17,19-20H2,(H,31,33)/t26-/m0/s1.

What are the key properties of 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?

4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is sourced from PubChem (CID 26278296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).