5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione

C20H23N3O5 — CID 7695966

IUPAC5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCCC2)C(=O)C1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O5/c24-18-15(11-21-10-13-7-8-16-17(9-13)28-12-27-16)19(25)23(20(26)22-18)14-5-3-1-2-4-6-14/h7-9,11,14-15H,1-6,10,12H2,(H,22,24,26)/b21-11+
InChIKeyXANOYNQRTBJOKS-SRZZPIQSSA-N
MW385.42 g/mol
LogP2.40
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione (PubChem CID 7695966) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione
PubChem CID7695966
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCCC2)C(=O)C1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O5/c24-18-15(11-21-10-13-7-8-16-17(9-13)28-12-27-16)19(25)23(20(26)22-18)14-5-3-1-2-4-6-14/h7-9,11,14-15H,1-6,10,12H2,(H,22,24,26)/b21-11+
InChIKeyXANOYNQRTBJOKS-SRZZPIQSSA-N
XLogP2.40
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955929
(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7474403
7-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 24735104
2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7546347
(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11900011
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 7301613
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 3795137
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
CID 7456103
1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium
CID 6955998
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275129

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione (CID 7695966) is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCCC2)C(=O)C1/C=N/Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XANOYNQRTBJOKS-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H23N3O5/c24-18-15(11-21-10-13-7-8-16-17(9-13)28-12-27-16)19(25)23(20(26)22-18)14-5-3-1-2-4-6-14/h7-9,11,14-15H,1-6,10,12H2,(H,22,24,26)/b21-11+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione?
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione has a molecular weight of 385.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7695966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).