methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate

C26H30FN3O4 — CID 67165687

IUPACmethyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F
InChIInChI=1S/C26H30FN3O4/c1-34-24(32)12-11-23(31)29-15-13-26(14-16-29)28-22(17-19-7-3-2-4-8-19)25(33)30(26)18-20-9-5-6-10-21(20)27/h2-10,22,28H,11-18H2,1H3
InChIKeyZSIMXQCCQCZICD-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.64
Rot. Bonds7

About methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate

methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate (PubChem CID 67165687) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate
PubChem CID67165687
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Namemethyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F
InChIInChI=1S/C26H30FN3O4/c1-34-24(32)12-11-23(31)29-15-13-26(14-16-29)28-22(17-19-7-3-2-4-8-19)25(33)30(26)18-20-9-5-6-10-21(20)27/h2-10,22,28H,11-18H2,1H3
InChIKeyZSIMXQCCQCZICD-UHFFFAOYSA-N
XLogP2.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate with MolForge

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Related Compounds

anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 162164527
3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 67166716
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165685
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 51070876
(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166062
(2S)-2-benzyl-8-(2-fluorobenzoyl)-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145384
2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 11634056
2-benzyl-8-[2-(4-methoxyphenyl)acetyl]-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67164883
(2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride
CID 67165911
2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11717107
4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166615

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate (CID 67165687) is methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F.
What is the InChIKey of methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The InChIKey is ZSIMXQCCQCZICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-34-24(32)12-11-23(31)29-15-13-26(14-16-29)28-22(17-19-7-3-2-4-8-19)25(33)30(26)18-20-9-5-6-10-21(20)27/h2-10,22,28H,11-18H2,1H3.
What are the key properties of methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate has a molecular weight of 467.54 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoate is sourced from PubChem (CID 67165687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).