(1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

C21H20F2N2O3S — CID 164636487

IUPAC(1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)C[S@@]2=O
InChIInChI=1S/C21H20F2N2O3S/c22-17-6-4-16(5-7-17)20(27)24-10-8-21(9-11-24)25(19(26)14-29(21)28)13-15-2-1-3-18(23)12-15/h1-7,12H,8-11,13-14H2/t29-/m0/s1
InChIKeyFUSMPFGCVADPNM-LJAQVGFWSA-N
MW418.47 g/mol
LogP2.69
Rot. Bonds3

About (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

(1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 164636487) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID164636487
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)C[S@@]2=O
InChIInChI=1S/C21H20F2N2O3S/c22-17-6-4-16(5-7-17)20(27)24-10-8-21(9-11-24)25(19(26)14-29(21)28)13-15-2-1-3-18(23)12-15/h1-7,12H,8-11,13-14H2/t29-/m0/s1
InChIKeyFUSMPFGCVADPNM-LJAQVGFWSA-N
XLogP2.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 91920561
1-benzyl-8-(4-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one
CID 42371262
2-[(3-fluorophenyl)methyl]-8-[4-(methoxymethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155873955
8-(1H-indole-6-carbonyl)-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91920541
2-[(3-fluorophenyl)methyl]-8-(1H-pyrrole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131686668
1-(4-fluorophenyl)-5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 91955061
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
10-[(3-fluorophenyl)methyl]-2-(pyridine-4-carbonyl)-2,6,10-triazaspiro[4.6]undecan-7-one
CID 146066928
1-[(3-fluorophenyl)methyl]-2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97450559
8-(3,3-difluorocyclobutanecarbonyl)-1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 131691598
[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 24790458
8-(4-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923748

Frequently Asked Questions

What is the IUPAC name of (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (CID 164636487) is (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is O=C(c1ccc(F)cc1)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)C[S@@]2=O.
What is the InChIKey of (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is FUSMPFGCVADPNM-LJAQVGFWSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c22-17-6-4-16(5-7-17)20(27)24-10-8-21(9-11-24)25(19(26)14-29(21)28)13-15-2-1-3-18(23)12-15/h1-7,12H,8-11,13-14H2/t29-/m0/s1.
What are the key properties of (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
(1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 418.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 164636487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).