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

C17H14BrFN2O — CID 118141743

IUPAC(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
InChIInChI=1S/C17H14BrFN2O/c1-22-16-5-3-2-4-10(16)14-6-7-17-20-13-9-12(19)11(18)8-15(13)21(14)17/h2-5,8-9,14H,6-7H2,1H3/t14-/m0/s1
InChIKeyIRUNWEVUVXUMNE-AWEZNQCLSA-N
MW361.21 g/mol
LogP4.48
Rot. Bonds2

About (1S)-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 118141743) has the molecular formula C17H14BrFN2O and a molecular weight of 361.21 g/mol. Its IUPAC name is (1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118141743
Molecular FormulaC17H14BrFN2O
Molecular Weight361.21 g/mol
Exact Mass360.03
IUPAC Name(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
InChIInChI=1S/C17H14BrFN2O/c1-22-16-5-3-2-4-10(16)14-6-7-17-20-13-9-12(19)11(18)8-15(13)21(14)17/h2-5,8-9,14H,6-7H2,1H3/t14-/m0/s1
InChIKeyIRUNWEVUVXUMNE-AWEZNQCLSA-N
XLogP4.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156452
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374687
(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156374
1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 139456229
6-fluoro-1-(2-methylphenyl)-7-(4-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123445846
7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123606083
2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane
CID 145244192
[1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol
CID 139456336
6-bromo-5-fluoro-1-[(2-methoxyphenyl)methyl]benzimidazol-2-amine
CID 116738009
(4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene
CID 135285963
6-bromo-1-(4-chloro-3-methoxyphenyl)-5-fluorobenzimidazol-2-amine
CID 107622297
(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 175999013

Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118141743) is (1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (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.
What is the InChIKey of (1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is IRUNWEVUVXUMNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14BrFN2O/c1-22-16-5-3-2-4-10(16)14-6-7-17-20-13-9-12(19)11(18)8-15(13)21(14)17/h2-5,8-9,14H,6-7H2,1H3/t14-/m0/s1.
What are the key properties of (1S)-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 361.21 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118141743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).