1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione

C23H32FN5O4 — CID 177027774

IUPAC1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione
SMILES[H]/N=C(/c1cc(F)c(N2CC3(CCC(C(OC)OC)CC3)C2)cc1NC)N1CCC(=O)NC1=O
InChIInChI=1S/C23H32FN5O4/c1-26-17-11-18(16(24)10-15(17)20(25)29-9-6-19(30)27-22(29)31)28-12-23(13-28)7-4-14(5-8-23)21(32-2)33-3/h10-11,14,21,25-26H,4-9,12-13H2,1-3H3,(H,27,30,31)/b25-20-
InChIKeyZGWAQLYBUVXCFW-QQTULTPQSA-N
MW461.54 g/mol
LogP2.75
Rot. Bonds6

About 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione

1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione (PubChem CID 177027774) has the molecular formula C23H32FN5O4 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione
PubChem CID177027774
Molecular FormulaC23H32FN5O4
Molecular Weight461.54 g/mol
Exact Mass461.24
IUPAC Name1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione
SMILES[H]/N=C(/c1cc(F)c(N2CC3(CCC(C(OC)OC)CC3)C2)cc1NC)N1CCC(=O)NC1=O
InChIInChI=1S/C23H32FN5O4/c1-26-17-11-18(16(24)10-15(17)20(25)29-9-6-19(30)27-22(29)31)28-12-23(13-28)7-4-14(5-8-23)21(32-2)33-3/h10-11,14,21,25-26H,4-9,12-13H2,1-3H3,(H,27,30,31)/b25-20-
InChIKeyZGWAQLYBUVXCFW-QQTULTPQSA-N
XLogP2.75
TPSA106.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione (CID 177027774) is 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione is [H]/N=C(/c1cc(F)c(N2CC3(CCC(C(OC)OC)CC3)C2)cc1NC)N1CCC(=O)NC1=O.
What is the InChIKey of 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione?
The InChIKey is ZGWAQLYBUVXCFW-QQTULTPQSA-N. The full InChI is InChI=1S/C23H32FN5O4/c1-26-17-11-18(16(24)10-15(17)20(25)29-9-6-19(30)27-22(29)31)28-12-23(13-28)7-4-14(5-8-23)21(32-2)33-3/h10-11,14,21,25-26H,4-9,12-13H2,1-3H3,(H,27,30,31)/b25-20-.
What are the key properties of 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione?
1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione has a molecular weight of 461.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(dimethoxymethyl)-2-azaspiro[3.5]nonan-2-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177027774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).