4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole

C23H27FN4O2 — CID 45228516

IUPAC4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole
SMILESCOc1ccc(F)c(CN2CCCC3(CCN(Cc4cccc5nonc45)C3)C2)c1
InChIInChI=1S/C23H27FN4O2/c1-29-19-6-7-20(24)18(12-19)14-27-10-3-8-23(15-27)9-11-28(16-23)13-17-4-2-5-21-22(17)26-30-25-21/h2,4-7,12H,3,8-11,13-16H2,1H3
InChIKeyAIICRLOWZVFDHU-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.86
Rot. Bonds5

About 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole

4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 45228516) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID45228516
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole
SMILESCOc1ccc(F)c(CN2CCCC3(CCN(Cc4cccc5nonc45)C3)C2)c1
InChIInChI=1S/C23H27FN4O2/c1-29-19-6-7-20(24)18(12-19)14-27-10-3-8-23(15-27)9-11-28(16-23)13-17-4-2-5-21-22(17)26-30-25-21/h2,4-7,12H,3,8-11,13-16H2,1H3
InChIKeyAIICRLOWZVFDHU-UHFFFAOYSA-N
XLogP3.86
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole (CID 45228516) is 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole is COc1ccc(F)c(CN2CCCC3(CCN(Cc4cccc5nonc45)C3)C2)c1.
What is the InChIKey of 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is AIICRLOWZVFDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-29-19-6-7-20(24)18(12-19)14-27-10-3-8-23(15-27)9-11-28(16-23)13-17-4-2-5-21-22(17)26-30-25-21/h2,4-7,12H,3,8-11,13-16H2,1H3.
What are the key properties of 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole?
4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 410.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 45228516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).