3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C21H20FN3O4 — CID 122172188

IUPAC3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCOc1cccc(C(=O)N2CCC3(C2)NC(=O)N(Cc2ccc(F)cc2)C3=O)c1
InChIInChI=1S/C21H20FN3O4/c1-29-17-4-2-3-15(11-17)18(26)24-10-9-21(13-24)19(27)25(20(28)23-21)12-14-5-7-16(22)8-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,23,28)
InChIKeyVIDRVLABZMDSCN-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.17
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 122172188) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID122172188
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCOc1cccc(C(=O)N2CCC3(C2)NC(=O)N(Cc2ccc(F)cc2)C3=O)c1
InChIInChI=1S/C21H20FN3O4/c1-29-17-4-2-3-15(11-17)18(26)24-10-9-21(13-24)19(27)25(20(28)23-21)12-14-5-7-16(22)8-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,23,28)
InChIKeyVIDRVLABZMDSCN-UHFFFAOYSA-N
XLogP2.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.17
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-[(4-fluorophenyl)methyl]-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276942
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83275372
8-(3-methoxybenzoyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27421170
7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 87053911
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-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109459
8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276840
3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278772
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933396

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 122172188) is 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is COc1cccc(C(=O)N2CCC3(C2)NC(=O)N(Cc2ccc(F)cc2)C3=O)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is VIDRVLABZMDSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-29-17-4-2-3-15(11-17)18(26)24-10-9-21(13-24)19(27)25(20(28)23-21)12-14-5-7-16(22)8-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,23,28).
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 397.41 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-(3-methoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 122172188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).