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

C23H26ClFN2O2 — CID 134805572

IUPAC9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESO=C1N(CCc2ccccc2)CCOC12CCN(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C23H26ClFN2O2/c24-20-16-19(6-7-21(20)25)17-26-12-9-23(10-13-26)22(28)27(14-15-29-23)11-8-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2
InChIKeyPWHDBKWAPPLXIC-UHFFFAOYSA-N
MW416.92 g/mol
LogP3.92
Rot. Bonds5

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

9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 134805572) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
PubChem CID134805572
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESO=C1N(CCc2ccccc2)CCOC12CCN(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C23H26ClFN2O2/c24-20-16-19(6-7-21(20)25)17-26-12-9-23(10-13-26)22(28)27(14-15-29-23)11-8-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2
InChIKeyPWHDBKWAPPLXIC-UHFFFAOYSA-N
XLogP3.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 134805572) is 9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is O=C1N(CCc2ccccc2)CCOC12CCN(Cc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is PWHDBKWAPPLXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c24-20-16-19(6-7-21(20)25)17-26-12-9-23(10-13-26)22(28)27(14-15-29-23)11-8-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2.
What are the key properties of 9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 416.92 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chloro-4-fluorophenyl)methyl]-4-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 134805572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).