8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C21H21FN2O4S — CID 91911651

IUPAC8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)cc1F
InChIInChI=1S/C21H21FN2O4S/c1-15-7-8-16(13-18(15)22)20(26)23-11-9-21(10-12-23)24(17-5-3-2-4-6-17)19(25)14-29(21,27)28/h2-8,13H,9-12,14H2,1H3
InChIKeyKDMRBQCBFOCAMU-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.53
Rot. Bonds2

About 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91911651) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91911651
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)cc1F
InChIInChI=1S/C21H21FN2O4S/c1-15-7-8-16(13-18(15)22)20(26)23-11-9-21(10-12-23)24(17-5-3-2-4-6-17)19(25)14-29(21,27)28/h2-8,13H,9-12,14H2,1H3
InChIKeyKDMRBQCBFOCAMU-UHFFFAOYSA-N
XLogP2.53
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91911651) is 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is Cc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)cc1F.
What is the InChIKey of 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is KDMRBQCBFOCAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-15-7-8-16(13-18(15)22)20(26)23-11-9-21(10-12-23)24(17-5-3-2-4-6-17)19(25)14-29(21,27)28/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 416.47 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91911651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).