4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C26H33FN2O3 — CID 22386645

IUPAC4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)COc1ccc(CN2C(=O)OC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H33FN2O3/c1-19(2)18-31-23-10-6-21(7-11-23)17-29-24(16-20-4-8-22(27)9-5-20)26(32-25(29)30)12-14-28(3)15-13-26/h4-11,19,24H,12-18H2,1-3H3
InChIKeyAFKMQMLVKYANOK-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.89
Rot. Bonds7

About 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 22386645) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID22386645
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)COc1ccc(CN2C(=O)OC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H33FN2O3/c1-19(2)18-31-23-10-6-21(7-11-23)17-29-24(16-20-4-8-22(27)9-5-20)26(32-25(29)30)12-14-28(3)15-13-26/h4-11,19,24H,12-18H2,1-3H3
InChIKeyAFKMQMLVKYANOK-UHFFFAOYSA-N
XLogP4.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 22386645) is 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)COc1ccc(CN2C(=O)OC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is AFKMQMLVKYANOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-19(2)18-31-23-10-6-21(7-11-23)17-29-24(16-20-4-8-22(27)9-5-20)26(32-25(29)30)12-14-28(3)15-13-26/h4-11,19,24H,12-18H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 440.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-8-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 22386645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).