2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide

C18H11Cl2FN4O4 — CID 3382954

IUPAC2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESO=C(NN=CC1C(=O)NC(=O)N(c2ccccc2F)C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H11Cl2FN4O4/c19-9-5-6-10(12(20)7-9)16(27)24-22-8-11-15(26)23-18(29)25(17(11)28)14-4-2-1-3-13(14)21/h1-8,11H,(H,24,27)(H,23,26,29)
InChIKeyBDPZYCJJWGZYAG-UHFFFAOYSA-N
MW437.21 g/mol
LogP2.75
Rot. Bonds4

About 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide

2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide (PubChem CID 3382954) has the molecular formula C18H11Cl2FN4O4 and a molecular weight of 437.21 g/mol. Its IUPAC name is 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
PubChem CID3382954
Molecular FormulaC18H11Cl2FN4O4
Molecular Weight437.21 g/mol
Exact Mass436.01
IUPAC Name2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESO=C(NN=CC1C(=O)NC(=O)N(c2ccccc2F)C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H11Cl2FN4O4/c19-9-5-6-10(12(20)7-9)16(27)24-22-8-11-15(26)23-18(29)25(17(11)28)14-4-2-1-3-13(14)21/h1-8,11H,(H,24,27)(H,23,26,29)
InChIKeyBDPZYCJJWGZYAG-UHFFFAOYSA-N
XLogP2.75
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 52.75
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 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
The IUPAC name of 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide (CID 3382954) is 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide is O=C(NN=CC1C(=O)NC(=O)N(c2ccccc2F)C1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
The InChIKey is BDPZYCJJWGZYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN4O4/c19-9-5-6-10(12(20)7-9)16(27)24-22-8-11-15(26)23-18(29)25(17(11)28)14-4-2-1-3-13(14)21/h1-8,11H,(H,24,27)(H,23,26,29).
What are the key properties of 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide has a molecular weight of 437.21 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 3382954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).