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

C22H25FN4O3 — CID 91906967

IUPAC2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1cccc(CCC(=O)N2CCC3(CC2)NC(=O)N(c2cccc(F)c2)N3)c1
InChIInChI=1S/C22H25FN4O3/c1-30-19-7-2-4-16(14-19)8-9-20(28)26-12-10-22(11-13-26)24-21(29)27(25-22)18-6-3-5-17(23)15-18/h2-7,14-15,25H,8-13H2,1H3,(H,24,29)
InChIKeyRJNQFNVQYUDPQO-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.82
Rot. Bonds5

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

2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91906967) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91906967
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1cccc(CCC(=O)N2CCC3(CC2)NC(=O)N(c2cccc(F)c2)N3)c1
InChIInChI=1S/C22H25FN4O3/c1-30-19-7-2-4-16(14-19)8-9-20(28)26-12-10-22(11-13-26)24-21(29)27(25-22)18-6-3-5-17(23)15-18/h2-7,14-15,25H,8-13H2,1H3,(H,24,29)
InChIKeyRJNQFNVQYUDPQO-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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Related Compounds

2-(4-Fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91890977
8-(3,5-Dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91890982
2-(4-Fluorophenyl)-8-(4-methoxybenzoyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91890984
2-(3-Fluorophenyl)-8-[2-(2-methoxyphenyl)acetyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91890989
8-(3-Fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891003
8-(3,5-Dimethoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891016
2-(3-Fluorophenyl)-8-(4-methoxybenzoyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891019
8-(4-Ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891023
2-(4-Fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891027
2-(3-Fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891029
2-(3-Fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891030
2-(3-Fluorophenyl)-8-[3-(4-methoxyphenyl)propanoyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891032

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91906967) is 2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is COc1cccc(CCC(=O)N2CCC3(CC2)NC(=O)N(c2cccc(F)c2)N3)c1.
What is the InChIKey of 2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is RJNQFNVQYUDPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-30-19-7-2-4-16(14-19)8-9-20(28)26-12-10-22(11-13-26)24-21(29)27(25-22)18-6-3-5-17(23)15-18/h2-7,14-15,25H,8-13H2,1H3,(H,24,29).
What are the key properties of 2-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
2-(3-fluorophenyl)-8-[3-(3-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-(3-fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91906967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).