5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C26H33FN2O3 — CID 22386754

IUPAC5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCOc1ccc(CC2NC(=O)OC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H33FN2O3/c1-3-16-31-22-10-6-20(7-11-22)18-24-23(17-19-4-8-21(27)9-5-19)26(32-25(30)28-24)12-14-29(2)15-13-26/h4-11,23-24H,3,12-18H2,1-2H3,(H,28,30)
InChIKeyCTWIGGCYMNZIMK-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.59
Rot. Bonds7

About 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 22386754) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID22386754
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCOc1ccc(CC2NC(=O)OC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H33FN2O3/c1-3-16-31-22-10-6-20(7-11-22)18-24-23(17-19-4-8-21(27)9-5-19)26(32-25(30)28-24)12-14-29(2)15-13-26/h4-11,23-24H,3,12-18H2,1-2H3,(H,28,30)
InChIKeyCTWIGGCYMNZIMK-UHFFFAOYSA-N
XLogP4.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 22386754) is 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCOc1ccc(CC2NC(=O)OC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is CTWIGGCYMNZIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-3-16-31-22-10-6-20(7-11-22)18-24-23(17-19-4-8-21(27)9-5-19)26(32-25(30)28-24)12-14-29(2)15-13-26/h4-11,23-24H,3,12-18H2,1-2H3,(H,28,30).
What are the key properties of 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 440.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 22386754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).