1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone

C23H27FN2O2 — CID 134805520

IUPAC1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCOCC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C23H27FN2O2/c24-21-8-4-7-20(15-21)16-22(27)26-13-14-28-18-23(26)9-11-25(12-10-23)17-19-5-2-1-3-6-19/h1-8,15H,9-14,16-18H2
InChIKeyNLUBKCUTVKHKHA-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.26
Rot. Bonds4

About 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone

1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone (PubChem CID 134805520) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone
PubChem CID134805520
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCOCC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C23H27FN2O2/c24-21-8-4-7-20(15-21)16-22(27)26-13-14-28-18-23(26)9-11-25(12-10-23)17-19-5-2-1-3-6-19/h1-8,15H,9-14,16-18H2
InChIKeyNLUBKCUTVKHKHA-UHFFFAOYSA-N
XLogP3.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone (CID 134805520) is 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone is O=C(Cc1cccc(F)c1)N1CCOCC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone?
The InChIKey is NLUBKCUTVKHKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c24-21-8-4-7-20(15-21)16-22(27)26-13-14-28-18-23(26)9-11-25(12-10-23)17-19-5-2-1-3-6-19/h1-8,15H,9-14,16-18H2.
What are the key properties of 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone?
1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone has a molecular weight of 382.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 134805520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).