1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H25F2N3O3 — CID 166622607

IUPAC1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)CC3CC3(F)F)CC2)C1=O
InChIInChI=1S/C21H25F2N3O3/c1-2-25-18(28)20(26(19(25)29)14-15-6-4-3-5-7-15)8-10-24(11-9-20)17(27)12-16-13-21(16,22)23/h3-7,16H,2,8-14H2,1H3
InChIKeyLUYUVGDSOKLIRW-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.88
Rot. Bonds5

About 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166622607) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID166622607
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)CC3CC3(F)F)CC2)C1=O
InChIInChI=1S/C21H25F2N3O3/c1-2-25-18(28)20(26(19(25)29)14-15-6-4-3-5-7-15)8-10-24(11-9-20)17(27)12-16-13-21(16,22)23/h3-7,16H,2,8-14H2,1H3
InChIKeyLUYUVGDSOKLIRW-UHFFFAOYSA-N
XLogP2.88
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-ethyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166612461
1-benzyl-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166623129
1-benzyl-3-ethyl-8-(5-ethyl-1,3-oxazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613646
1-benzyl-3-ethyl-8-(5-methylpyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166612321
4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
CID 166613482
1-benzyl-3-propyl-8-(2-pyridin-3-ylacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616678
8-acetyl-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428469
3-ethyl-8-[2-(3-fluorophenyl)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166615143
1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616248
1-benzyl-8-(4-methyl-1,3-oxazole-5-carbonyl)-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166619184
1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428107
1-benzyl-3-methyl-8-(pyridine-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165421538

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166622607) is 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)CC3CC3(F)F)CC2)C1=O.
What is the InChIKey of 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is LUYUVGDSOKLIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-2-25-18(28)20(26(19(25)29)14-15-6-4-3-5-7-15)8-10-24(11-9-20)17(27)12-16-13-21(16,22)23/h3-7,16H,2,8-14H2,1H3.
What are the key properties of 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 405.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166622607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).