3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H22FN3O4 — CID 83275372

IUPAC3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)cc1F
InChIInChI=1S/C22H22FN3O4/c1-30-18-8-7-16(13-17(18)23)19(27)25-11-9-22(10-12-25)20(28)26(21(29)24-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,24,29)
InChIKeyXBUTYQDFRMBVRZ-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.56
Rot. Bonds4

About 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 83275372) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID83275372
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)cc1F
InChIInChI=1S/C22H22FN3O4/c1-30-18-8-7-16(13-17(18)23)19(27)25-11-9-22(10-12-25)20(28)26(21(29)24-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,24,29)
InChIKeyXBUTYQDFRMBVRZ-UHFFFAOYSA-N
XLogP2.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.56
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

3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278772
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
3-benzyl-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276943
8-benzoyl-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278820
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
8-(3-fluoro-4-methoxybenzoyl)-2-phenyl-1,2,4,8-tetrazaspiro[4.5]decan-3-one
CID 91890943
3-benzyl-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278770
3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 122172188
3-[(4-fluorophenyl)methyl]-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276942
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109483
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 83275372) is 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)cc1F.
What is the InChIKey of 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is XBUTYQDFRMBVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-30-18-8-7-16(13-17(18)23)19(27)25-11-9-22(10-12-25)20(28)26(21(29)24-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,24,29).
What are the key properties of 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 411.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 83275372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).