2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide

C21H27FN4O4 — CID 18569589

IUPAC2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1
InChIInChI=1S/C21H27FN4O4/c22-16-5-3-15(4-6-16)13-26-19(28)21(24-20(26)29)7-9-25(10-8-21)14-18(27)23-12-17-2-1-11-30-17/h3-6,17H,1-2,7-14H2,(H,23,27)(H,24,29)
InChIKeyJFVGJZSKUREJIY-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.01
Rot. Bonds6

About 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 18569589) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID18569589
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1
InChIInChI=1S/C21H27FN4O4/c22-16-5-3-15(4-6-16)13-26-19(28)21(24-20(26)29)7-9-25(10-8-21)14-18(27)23-12-17-2-1-11-30-17/h3-6,17H,1-2,7-14H2,(H,23,27)(H,24,29)
InChIKeyJFVGJZSKUREJIY-UHFFFAOYSA-N
XLogP1.01
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-fluorobenzyl)-2-oxoimidazolidin-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 4204658
2-[3-[(2-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 5308272
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 16284001
1-[(4-fluorophenyl)methyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 5197630
2-(3-Benzyl-2-oxoimidazolidin-1-YL)-N-[3-(morpholin-4-YL)propyl]acetamide
CID 6625049
6-Amino-1-benzyl-5-[(tetrahydro-furan-2-ylmethyl)-amino]-1H-pyrimidine-2,4-dione
CID 5017987
5-Ethyl-5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 2998155
2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(4-fluorobenzyl)acetamide
CID 16896728
2-(2,5-dioxopyrrolidin-1-yl)-N-(2-(4-fluorophenyl)-2-morpholinoethyl)acetamide
CID 49676508
1-(benzylcarbamoylamino)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 6487843
4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 53098563
4-({2,4-Dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-YL}methyl)-N-[(oxolan-2-YL)methyl]benzamide
CID 91891753

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 18569589) is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is JFVGJZSKUREJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c22-16-5-3-15(4-6-16)13-26-19(28)21(24-20(26)29)7-9-25(10-8-21)14-18(27)23-12-17-2-1-11-30-17/h3-6,17H,1-2,7-14H2,(H,23,27)(H,24,29).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 418.47 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 18569589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).