cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

C20H19FIN3O4 — CID 66771030

IUPACcyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESNC(=O)C1CCn2c1c(C(=O)OCC1CC1)c(Nc1ccc(I)cc1F)cc2=O
InChIInChI=1S/C20H19FIN3O4/c21-13-7-11(22)3-4-14(13)24-15-8-16(26)25-6-5-12(19(23)27)18(25)17(15)20(28)29-9-10-1-2-10/h3-4,7-8,10,12,24H,1-2,5-6,9H2,(H2,23,27)
InChIKeyJXDCTCYZAABWMI-UHFFFAOYSA-N
MW511.29 g/mol
LogP2.88
Rot. Bonds6

About cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (PubChem CID 66771030) has the molecular formula C20H19FIN3O4 and a molecular weight of 511.29 g/mol. Its IUPAC name is cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
PubChem CID66771030
Molecular FormulaC20H19FIN3O4
Molecular Weight511.29 g/mol
Exact Mass511.04
IUPAC Namecyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESNC(=O)C1CCn2c1c(C(=O)OCC1CC1)c(Nc1ccc(I)cc1F)cc2=O
InChIInChI=1S/C20H19FIN3O4/c21-13-7-11(22)3-4-14(13)24-15-8-16(26)25-6-5-12(19(23)27)18(25)17(15)20(28)29-9-10-1-2-10/h3-4,7-8,10,12,24H,1-2,5-6,9H2,(H2,23,27)
InChIKeyJXDCTCYZAABWMI-UHFFFAOYSA-N
XLogP2.88
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The IUPAC name of cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (CID 66771030) is cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is NC(=O)C1CCn2c1c(C(=O)OCC1CC1)c(Nc1ccc(I)cc1F)cc2=O.
What is the InChIKey of cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The InChIKey is JXDCTCYZAABWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FIN3O4/c21-13-7-11(22)3-4-14(13)24-15-8-16(26)25-6-5-12(19(23)27)18(25)17(15)20(28)29-9-10-1-2-10/h3-4,7-8,10,12,24H,1-2,5-6,9H2,(H2,23,27).
What are the key properties of cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate has a molecular weight of 511.29 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 66771030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).