5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide

C21H16BrFN2O2 — CID 46861319

IUPAC5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C21H16BrFN2O2/c22-16-12-14(23)6-7-17(16)24-21(27)15-10-11-25-18(15)8-9-19(25)20(26)13-4-2-1-3-5-13/h1-9,12,15H,10-11H2,(H,24,27)
InChIKeySDRCNHCHTBFLSK-UHFFFAOYSA-N
MW427.27 g/mol
LogP4.75
Rot. Bonds4

About 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide

5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide (PubChem CID 46861319) has the molecular formula C21H16BrFN2O2 and a molecular weight of 427.27 g/mol. Its IUPAC name is 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound Name5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
PubChem CID46861319
Molecular FormulaC21H16BrFN2O2
Molecular Weight427.27 g/mol
Exact Mass426.04
IUPAC Name5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C21H16BrFN2O2/c22-16-12-14(23)6-7-17(16)24-21(27)15-10-11-25-18(15)8-9-19(25)20(26)13-4-2-1-3-5-13/h1-9,12,15H,10-11H2,(H,24,27)
InChIKeySDRCNHCHTBFLSK-UHFFFAOYSA-N
XLogP4.75
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The IUPAC name of 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide (CID 46861319) is 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide.
What is the SMILES notation for 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The canonical SMILES for 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide is O=C(c1ccccc1)c1ccc2n1CCC2C(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is SDRCNHCHTBFLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O2/c22-16-12-14(23)6-7-17(16)24-21(27)15-10-11-25-18(15)8-9-19(25)20(26)13-4-2-1-3-5-13/h1-9,12,15H,10-11H2,(H,24,27).
What are the key properties of 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 427.27 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 46861319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).