4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one

C24H28FN3O2 — CID 67165897

IUPAC4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCC(C(=O)N1CCC2(CC1)NCC(=O)N2Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C24H28FN3O2/c1-2-20(18-8-4-3-5-9-18)23(30)27-14-12-24(13-15-27)26-16-22(29)28(24)17-19-10-6-7-11-21(19)25/h3-11,20,26H,2,12-17H2,1H3
InChIKeyGWSSLQPOALCQDW-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.27
Rot. Bonds5

About 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one

4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67165897) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67165897
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCC(C(=O)N1CCC2(CC1)NCC(=O)N2Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C24H28FN3O2/c1-2-20(18-8-4-3-5-9-18)23(30)27-14-12-24(13-15-27)26-16-22(29)28(24)17-19-10-6-7-11-21(19)25/h3-11,20,26H,2,12-17H2,1H3
InChIKeyGWSSLQPOALCQDW-UHFFFAOYSA-N
XLogP3.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 67165897) is 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one is CCC(C(=O)N1CCC2(CC1)NCC(=O)N2Cc1ccccc1F)c1ccccc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is GWSSLQPOALCQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-2-20(18-8-4-3-5-9-18)23(30)27-14-12-24(13-15-27)26-16-22(29)28(24)17-19-10-6-7-11-21(19)25/h3-11,20,26H,2,12-17H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 409.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67165897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).