2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide

C24H30FN3O2 — CID 91919412

IUPAC2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CC1CCOC2(CCN(Cc3cccc(F)c3)CC2)C1)NCc1ccncc1
InChIInChI=1S/C24H30FN3O2/c25-22-3-1-2-21(14-22)18-28-11-7-24(8-12-28)16-20(6-13-30-24)15-23(29)27-17-19-4-9-26-10-5-19/h1-5,9-10,14,20H,6-8,11-13,15-18H2,(H,27,29)
InChIKeyNLQOXFARELTSJH-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.69
Rot. Bonds6

About 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 91919412) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID91919412
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CC1CCOC2(CCN(Cc3cccc(F)c3)CC2)C1)NCc1ccncc1
InChIInChI=1S/C24H30FN3O2/c25-22-3-1-2-21(14-22)18-28-11-7-24(8-12-28)16-20(6-13-30-24)15-23(29)27-17-19-4-9-26-10-5-19/h1-5,9-10,14,20H,6-8,11-13,15-18H2,(H,27,29)
InChIKeyNLQOXFARELTSJH-UHFFFAOYSA-N
XLogP3.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 91919412) is 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(CC1CCOC2(CCN(Cc3cccc(F)c3)CC2)C1)NCc1ccncc1.
What is the InChIKey of 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is NLQOXFARELTSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c25-22-3-1-2-21(14-22)18-28-11-7-24(8-12-28)16-20(6-13-30-24)15-23(29)27-17-19-4-9-26-10-5-19/h1-5,9-10,14,20H,6-8,11-13,15-18H2,(H,27,29).
What are the key properties of 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 411.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 91919412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).