(3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

C18H17BrFN3O4 — CID 66771111

IUPAC(3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESNC(=O)CCOC(=O)c1c(Nc2ccc(Br)cc2F)cc(=O)n2c1CCC2
InChIInChI=1S/C18H17BrFN3O4/c19-10-3-4-12(11(20)8-10)22-13-9-16(25)23-6-1-2-14(23)17(13)18(26)27-7-5-15(21)24/h3-4,8-9,22H,1-2,5-7H2,(H2,21,24)
InChIKeyYNSALCIDVPUZLS-UHFFFAOYSA-N
MW438.25 g/mol
LogP2.47
Rot. Bonds6

About (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

(3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (PubChem CID 66771111) has the molecular formula C18H17BrFN3O4 and a molecular weight of 438.25 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
PubChem CID66771111
Molecular FormulaC18H17BrFN3O4
Molecular Weight438.25 g/mol
Exact Mass437.04
IUPAC Name(3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESNC(=O)CCOC(=O)c1c(Nc2ccc(Br)cc2F)cc(=O)n2c1CCC2
InChIInChI=1S/C18H17BrFN3O4/c19-10-3-4-12(11(20)8-10)22-13-9-16(25)23-6-1-2-14(23)17(13)18(26)27-7-5-15(21)24/h3-4,8-9,22H,1-2,5-7H2,(H2,21,24)
InChIKeyYNSALCIDVPUZLS-UHFFFAOYSA-N
XLogP2.47
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The IUPAC name of (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (CID 66771111) is (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The canonical SMILES for (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is NC(=O)CCOC(=O)c1c(Nc2ccc(Br)cc2F)cc(=O)n2c1CCC2.
What is the InChIKey of (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The InChIKey is YNSALCIDVPUZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O4/c19-10-3-4-12(11(20)8-10)22-13-9-16(25)23-6-1-2-14(23)17(13)18(26)27-7-5-15(21)24/h3-4,8-9,22H,1-2,5-7H2,(H2,21,24).
What are the key properties of (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
(3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate has a molecular weight of 438.25 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 66771111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).