3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C23H20F2N4O5 — CID 131709477

IUPAC3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(N3CC(C(=O)O)C(=O)N(C4CCc5c(F)cc(F)cc54)C3=O)ccc21
InChIInChI=1S/C23H20F2N4O5/c1-26-18-5-3-12(9-19(18)27(2)22(26)33)28-10-15(21(31)32)20(30)29(23(28)34)17-6-4-13-14(17)7-11(24)8-16(13)25/h3,5,7-9,15,17H,4,6,10H2,1-2H3,(H,31,32)
InChIKeyFSAISICTFQVEJE-UHFFFAOYSA-N
MW470.43 g/mol
LogP2.31
Rot. Bonds3

About 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid

3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709477) has the molecular formula C23H20F2N4O5 and a molecular weight of 470.43 g/mol. Its IUPAC name is 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
PubChem CID131709477
Molecular FormulaC23H20F2N4O5
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Name3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(N3CC(C(=O)O)C(=O)N(C4CCc5c(F)cc(F)cc54)C3=O)ccc21
InChIInChI=1S/C23H20F2N4O5/c1-26-18-5-3-12(9-19(18)27(2)22(26)33)28-10-15(21(31)32)20(30)29(23(28)34)17-6-4-13-14(17)7-11(24)8-16(13)25/h3,5,7-9,15,17H,4,6,10H2,1-2H3,(H,31,32)
InChIKeyFSAISICTFQVEJE-UHFFFAOYSA-N
XLogP2.31
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709477) is 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cn1c(=O)n(C)c2cc(N3CC(C(=O)O)C(=O)N(C4CCc5c(F)cc(F)cc54)C3=O)ccc21.
What is the InChIKey of 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is FSAISICTFQVEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O5/c1-26-18-5-3-12(9-19(18)27(2)22(26)33)28-10-15(21(31)32)20(30)29(23(28)34)17-6-4-13-14(17)7-11(24)8-16(13)25/h3,5,7-9,15,17H,4,6,10H2,1-2H3,(H,31,32).
What are the key properties of 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 470.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).