(1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C34H28Br2F2N4O2 — CID 157283683

IUPAC(1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCOc1ccccc1[C@@H]1CCc2nc3cc(F)c(Br)cc3n21.COc1ccccc1[C@H]1CCc2nc3cc(F)c(Br)cc3n21
InChIInChI=1S/2C17H14BrFN2O/c2*1-22-16-5-3-2-4-10(16)14-6-7-17-20-13-9-12(19)11(18)8-15(13)21(14)17/h2*2-5,8-9,14H,6-7H2,1H3/t2*14-/m10/s1
InChIKeyAZYXLTSGVWFPOM-IKFJUQJOSA-N
MW722.43 g/mol
LogP8.96
Rot. Bonds4

About (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

(1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 157283683) has the molecular formula C34H28Br2F2N4O2 and a molecular weight of 722.43 g/mol. Its IUPAC name is (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID157283683
Molecular FormulaC34H28Br2F2N4O2
Molecular Weight722.43 g/mol
Exact Mass720.05
IUPAC Name(1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCOc1ccccc1[C@@H]1CCc2nc3cc(F)c(Br)cc3n21.COc1ccccc1[C@H]1CCc2nc3cc(F)c(Br)cc3n21
InChIInChI=1S/2C17H14BrFN2O/c2*1-22-16-5-3-2-4-10(16)14-6-7-17-20-13-9-12(19)11(18)8-15(13)21(14)17/h2*2-5,8-9,14H,6-7H2,1H3/t2*14-/m10/s1
InChIKeyAZYXLTSGVWFPOM-IKFJUQJOSA-N
XLogP8.96
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.43
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 157283683) is (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is COc1ccccc1[C@@H]1CCc2nc3cc(F)c(Br)cc3n21.COc1ccccc1[C@H]1CCc2nc3cc(F)c(Br)cc3n21.
What is the InChIKey of (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is AZYXLTSGVWFPOM-IKFJUQJOSA-N. The full InChI is InChI=1S/2C17H14BrFN2O/c2*1-22-16-5-3-2-4-10(16)14-6-7-17-20-13-9-12(19)11(18)8-15(13)21(14)17/h2*2-5,8-9,14H,6-7H2,1H3/t2*14-/m10/s1.
What are the key properties of (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 722.43 g/mol, XLogP of 8.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 157283683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).