3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde

C22H26FN3O4 — CID 176911965

IUPAC3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
SMILESO=CC1CCC2(CC1)CCN(C(=O)c1ccc(F)c(N3CCC(=O)NC3=O)c1)CC2
InChIInChI=1S/C22H26FN3O4/c23-17-2-1-16(13-18(17)26-10-5-19(28)24-21(26)30)20(29)25-11-8-22(9-12-25)6-3-15(14-27)4-7-22/h1-2,13-15H,3-12H2,(H,24,28,30)
InChIKeyYIIGKJZLICXESK-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde

3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde (PubChem CID 176911965) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde.

Molecular Properties

Compound Name3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
PubChem CID176911965
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
SMILESO=CC1CCC2(CC1)CCN(C(=O)c1ccc(F)c(N3CCC(=O)NC3=O)c1)CC2
InChIInChI=1S/C22H26FN3O4/c23-17-2-1-16(13-18(17)26-10-5-19(28)24-21(26)30)20(29)25-11-8-22(9-12-25)6-3-15(14-27)4-7-22/h1-2,13-15H,3-12H2,(H,24,28,30)
InChIKeyYIIGKJZLICXESK-UHFFFAOYSA-N
XLogP2.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?
The IUPAC name of 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde (CID 176911965) is 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde.
What is the SMILES notation for 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?
The canonical SMILES for 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde is O=CC1CCC2(CC1)CCN(C(=O)c1ccc(F)c(N3CCC(=O)NC3=O)c1)CC2.
What is the InChIKey of 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?
The InChIKey is YIIGKJZLICXESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c23-17-2-1-16(13-18(17)26-10-5-19(28)24-21(26)30)20(29)25-11-8-22(9-12-25)6-3-15(14-27)4-7-22/h1-2,13-15H,3-12H2,(H,24,28,30).
What are the key properties of 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?
3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde has a molecular weight of 415.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde is sourced from PubChem (CID 176911965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).