2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one

C22H25FN4O3 — CID 91891027

IUPAC2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1ccccc1CCC(=O)N1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)N2
InChIInChI=1S/C22H25FN4O3/c1-30-19-5-3-2-4-16(19)6-11-20(28)26-14-12-22(13-15-26)24-21(29)27(25-22)18-9-7-17(23)8-10-18/h2-5,7-10,25H,6,11-15H2,1H3,(H,24,29)
InChIKeyCNAKSOKZTLFSJM-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.82
Rot. Bonds5

About 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one

2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91891027) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91891027
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1ccccc1CCC(=O)N1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)N2
InChIInChI=1S/C22H25FN4O3/c1-30-19-5-3-2-4-16(19)6-11-20(28)26-14-12-22(13-15-26)24-21(29)27(25-22)18-9-7-17(23)8-10-18/h2-5,7-10,25H,6,11-15H2,1H3,(H,24,29)
InChIKeyCNAKSOKZTLFSJM-UHFFFAOYSA-N
XLogP2.82
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91891027) is 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is COc1ccccc1CCC(=O)N1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)N2.
What is the InChIKey of 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is CNAKSOKZTLFSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-30-19-5-3-2-4-16(19)6-11-20(28)26-14-12-22(13-15-26)24-21(29)27(25-22)18-9-7-17(23)8-10-18/h2-5,7-10,25H,6,11-15H2,1H3,(H,24,29).
What are the key properties of 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 412.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91891027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).