2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol

C24H32FN3O2 — CID 134394453

IUPAC2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol
SMILESCCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCO)c4F)CC3)C2)c1
InChIInChI=1S/C24H32FN3O2/c1-2-19-6-10-26-22(16-19)28-13-15-30-24(18-28)8-11-27(12-9-24)17-21-5-3-4-20(7-14-29)23(21)25/h3-6,10,16,29H,2,7-9,11-15,17-18H2,1H3
InChIKeyPGDZGMXAHNHMLW-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.19
Rot. Bonds6

About 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol

2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol (PubChem CID 134394453) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol.

Molecular Properties

Compound Name2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol
PubChem CID134394453
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol
SMILESCCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCO)c4F)CC3)C2)c1
InChIInChI=1S/C24H32FN3O2/c1-2-19-6-10-26-22(16-19)28-13-15-30-24(18-28)8-11-27(12-9-24)17-21-5-3-4-20(7-14-29)23(21)25/h3-6,10,16,29H,2,7-9,11-15,17-18H2,1H3
InChIKeyPGDZGMXAHNHMLW-UHFFFAOYSA-N
XLogP3.19
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol?
The IUPAC name of 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol (CID 134394453) is 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol.
What is the SMILES notation for 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol?
The canonical SMILES for 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol is CCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCO)c4F)CC3)C2)c1.
What is the InChIKey of 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol?
The InChIKey is PGDZGMXAHNHMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-2-19-6-10-26-22(16-19)28-13-15-30-24(18-28)8-11-27(12-9-24)17-21-5-3-4-20(7-14-29)23(21)25/h3-6,10,16,29H,2,7-9,11-15,17-18H2,1H3.
What are the key properties of 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol?
2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol has a molecular weight of 413.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethanol is sourced from PubChem (CID 134394453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).