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

C22H23F3N2O2 — CID 134806541

IUPAC9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESO=C1N(Cc2ccccc2F)CCOC12CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C22H23F3N2O2/c23-18-6-5-17(20(25)13-18)14-26-9-7-22(8-10-26)21(28)27(11-12-29-22)15-16-3-1-2-4-19(16)24/h1-6,13H,7-12,14-15H2
InChIKeyBQPHINLVSGJBFS-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.50
Rot. Bonds4

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

9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 134806541) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
PubChem CID134806541
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESO=C1N(Cc2ccccc2F)CCOC12CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C22H23F3N2O2/c23-18-6-5-17(20(25)13-18)14-26-9-7-22(8-10-26)21(28)27(11-12-29-22)15-16-3-1-2-4-19(16)24/h1-6,13H,7-12,14-15H2
InChIKeyBQPHINLVSGJBFS-UHFFFAOYSA-N
XLogP3.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 134806541) is 9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is O=C1N(Cc2ccccc2F)CCOC12CCN(Cc1ccc(F)cc1F)CC2.
What is the InChIKey of 9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is BQPHINLVSGJBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-18-6-5-17(20(25)13-18)14-26-9-7-22(8-10-26)21(28)27(11-12-29-22)15-16-3-1-2-4-19(16)24/h1-6,13H,7-12,14-15H2.
What are the key properties of 9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 404.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 134806541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).