8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H22FN3O4 — CID 169415501

IUPAC8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(C)C2(CCN(C(=O)c3cccc(-c4ccc(O)cc4F)c3)CC2)C1=O
InChIInChI=1S/C22H22FN3O4/c1-24-20(29)22(25(2)21(24)30)8-10-26(11-9-22)19(28)15-5-3-4-14(12-15)17-7-6-16(27)13-18(17)23/h3-7,12-13,27H,8-11H2,1-2H3
InChIKeyZINVGDSPVXIKRD-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.70
Rot. Bonds2

About 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 169415501) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID169415501
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(C)C2(CCN(C(=O)c3cccc(-c4ccc(O)cc4F)c3)CC2)C1=O
InChIInChI=1S/C22H22FN3O4/c1-24-20(29)22(25(2)21(24)30)8-10-26(11-9-22)19(28)15-5-3-4-14(12-15)17-7-6-16(27)13-18(17)23/h3-7,12-13,27H,8-11H2,1-2H3
InChIKeyZINVGDSPVXIKRD-UHFFFAOYSA-N
XLogP2.70
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-(3-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27377653
1,3-dimethyl-8-[4-(5-methylfuran-2-yl)benzoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 131916713
8-(furan-2-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27377648
3-(2-fluoro-4-hydroxyphenyl)-N,N-dimethylbenzamide
CID 53219633
(4-hydroxy-4-methylpiperidin-1-yl)-(3-hydroxyphenyl)methanone
CID 81097779
acetic acid;8-(2-fluoro-4-hydroxybenzoyl)-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166600307
[3-(3-hydroxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 53218719
4-[4-[3-fluoro-4-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169272756
[3-(2-fluorophenyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 131896204
2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 121496108
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(2-fluorophenyl)phenyl]methanone
CID 131950577
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 169415501) is 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)N(C)C2(CCN(C(=O)c3cccc(-c4ccc(O)cc4F)c3)CC2)C1=O.
What is the InChIKey of 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ZINVGDSPVXIKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-24-20(29)22(25(2)21(24)30)8-10-26(11-9-22)19(28)15-5-3-4-14(12-15)17-7-6-16(27)13-18(17)23/h3-7,12-13,27H,8-11H2,1-2H3.
What are the key properties of 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 411.43 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 169415501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).