4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane

C21H29ClF2N4O3 — CID 176558054

IUPAC4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane
SMILESCC.CN1CCC2(CNC2)C(F)(F)C1.O=Cc1ccc(Cl)c(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C11H9ClN2O3.C8H14F2N2.C2H6/c12-8-2-1-7(6-15)5-9(8)14-4-3-10(16)13-11(14)17;1-12-3-2-7(4-11-5-7)8(9,10)6-12;1-2/h1-2,5-6H,3-4H2,(H,13,16,17);11H,2-6H2,1H3;1-2H3
InChIKeyJRYVUBZXIUTVCB-UHFFFAOYSA-N
MW458.94 g/mol
LogP3.17
Rot. Bonds2

About 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane

4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane (PubChem CID 176558054) has the molecular formula C21H29ClF2N4O3 and a molecular weight of 458.94 g/mol. Its IUPAC name is 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane.

Molecular Properties

Compound Name4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane
PubChem CID176558054
Molecular FormulaC21H29ClF2N4O3
Molecular Weight458.94 g/mol
Exact Mass458.19
IUPAC Name4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane
SMILESCC.CN1CCC2(CNC2)C(F)(F)C1.O=Cc1ccc(Cl)c(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C11H9ClN2O3.C8H14F2N2.C2H6/c12-8-2-1-7(6-15)5-9(8)14-4-3-10(16)13-11(14)17;1-12-3-2-7(4-11-5-7)8(9,10)6-12;1-2/h1-2,5-6H,3-4H2,(H,13,16,17);11H,2-6H2,1H3;1-2H3
InChIKeyJRYVUBZXIUTVCB-UHFFFAOYSA-N
XLogP3.17
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane?
The IUPAC name of 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane (CID 176558054) is 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane.
What is the SMILES notation for 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane?
The canonical SMILES for 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane is CC.CN1CCC2(CNC2)C(F)(F)C1.O=Cc1ccc(Cl)c(N2CCC(=O)NC2=O)c1.
What is the InChIKey of 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane?
The InChIKey is JRYVUBZXIUTVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3.C8H14F2N2.C2H6/c12-8-2-1-7(6-15)5-9(8)14-4-3-10(16)13-11(14)17;1-12-3-2-7(4-11-5-7)8(9,10)6-12;1-2/h1-2,5-6H,3-4H2,(H,13,16,17);11H,2-6H2,1H3;1-2H3.
What are the key properties of 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane?
4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane has a molecular weight of 458.94 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzaldehyde;5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonane;ethane is sourced from PubChem (CID 176558054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).