4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione

C20H17F2I2N3O4S — CID 89023756

IUPAC4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione
SMILESO=c1c(F)c2c(c3n1CCC3)n(S(=O)(=O)C1(CCI)CC1)c(=O)n2-c1ccc(I)cc1F
InChIInChI=1S/C20H17F2I2N3O4S/c21-12-10-11(24)3-4-13(12)26-17-15(22)18(28)25-9-1-2-14(25)16(17)27(19(26)29)32(30,31)20(5-6-20)7-8-23/h3-4,10H,1-2,5-9H2
InChIKeyNDYBDYMZIUDVML-UHFFFAOYSA-N
MW687.24 g/mol
LogP3.32
Rot. Bonds5

About 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione

4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione (PubChem CID 89023756) has the molecular formula C20H17F2I2N3O4S and a molecular weight of 687.24 g/mol. Its IUPAC name is 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione.

Molecular Properties

Compound Name4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione
PubChem CID89023756
Molecular FormulaC20H17F2I2N3O4S
Molecular Weight687.24 g/mol
Exact Mass686.90
IUPAC Name4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione
SMILESO=c1c(F)c2c(c3n1CCC3)n(S(=O)(=O)C1(CCI)CC1)c(=O)n2-c1ccc(I)cc1F
InChIInChI=1S/C20H17F2I2N3O4S/c21-12-10-11(24)3-4-13(12)26-17-15(22)18(28)25-9-1-2-14(25)16(17)27(19(26)29)32(30,31)20(5-6-20)7-8-23/h3-4,10H,1-2,5-9H2
InChIKeyNDYBDYMZIUDVML-UHFFFAOYSA-N
XLogP3.32
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione?
The IUPAC name of 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione (CID 89023756) is 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione.
What is the SMILES notation for 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione?
The canonical SMILES for 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione is O=c1c(F)c2c(c3n1CCC3)n(S(=O)(=O)C1(CCI)CC1)c(=O)n2-c1ccc(I)cc1F.
What is the InChIKey of 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione?
The InChIKey is NDYBDYMZIUDVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2I2N3O4S/c21-12-10-11(24)3-4-13(12)26-17-15(22)18(28)25-9-1-2-14(25)16(17)27(19(26)29)32(30,31)20(5-6-20)7-8-23/h3-4,10H,1-2,5-9H2.
What are the key properties of 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione?
4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione has a molecular weight of 687.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-fluoro-4-iodophenyl)-1-[1-(2-iodoethyl)cyclopropyl]sulfonyl-8,9-dihydro-7H-imidazo[4,5-g]indolizine-2,5-dione is sourced from PubChem (CID 89023756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).