N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide

C19H19BrN4O4 — CID 3527373

IUPACN-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide
SMILESO=C(NN=CC1C(=O)NC(=O)N(C2CC3CCC2C3)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O4/c20-13-5-3-11(4-6-13)16(25)23-21-9-14-17(26)22-19(28)24(18(14)27)15-8-10-1-2-12(15)7-10/h3-6,9-10,12,14-15H,1-2,7-8H2,(H,23,25)(H,22,26,28)
InChIKeyMLMXWTOVMCDVGH-UHFFFAOYSA-N
MW447.29 g/mol
LogP2.05
Rot. Bonds4

About N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide

N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide (PubChem CID 3527373) has the molecular formula C19H19BrN4O4 and a molecular weight of 447.29 g/mol. Its IUPAC name is N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide.

Molecular Properties

Compound NameN-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide
PubChem CID3527373
Molecular FormulaC19H19BrN4O4
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC NameN-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide
SMILESO=C(NN=CC1C(=O)NC(=O)N(C2CC3CCC2C3)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O4/c20-13-5-3-11(4-6-13)16(25)23-21-9-14-17(26)22-19(28)24(18(14)27)15-8-10-1-2-12(15)7-10/h3-6,9-10,12,14-15H,1-2,7-8H2,(H,23,25)(H,22,26,28)
InChIKeyMLMXWTOVMCDVGH-UHFFFAOYSA-N
XLogP2.05
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide?
The IUPAC name of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide (CID 3527373) is N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide.
What is the SMILES notation for N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide?
The canonical SMILES for N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide is O=C(NN=CC1C(=O)NC(=O)N(C2CC3CCC2C3)C1=O)c1ccc(Br)cc1.
What is the InChIKey of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide?
The InChIKey is MLMXWTOVMCDVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4/c20-13-5-3-11(4-6-13)16(25)23-21-9-14-17(26)22-19(28)24(18(14)27)15-8-10-1-2-12(15)7-10/h3-6,9-10,12,14-15H,1-2,7-8H2,(H,23,25)(H,22,26,28).
What are the key properties of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide?
N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide has a molecular weight of 447.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-bromobenzamide is sourced from PubChem (CID 3527373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).