(1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole

C16H15BrClFN2 — CID 118156429

IUPAC(1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFC1CC2=C(C=C1Br)N1C(CC[C@@H]1c1ccccc1Cl)N2
InChIInChI=1S/C16H15BrClFN2/c17-10-7-15-13(8-12(10)19)20-16-6-5-14(21(15)16)9-3-1-2-4-11(9)18/h1-4,7,12,14,16,20H,5-6,8H2/t12?,14-,16?/m1/s1
InChIKeyWBXWEOWZWIVUIW-CXOJTPOUSA-N
MW369.67 g/mol
LogP4.64
Rot. Bonds1

About (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole

(1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118156429) has the molecular formula C16H15BrClFN2 and a molecular weight of 369.67 g/mol. Its IUPAC name is (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118156429
Molecular FormulaC16H15BrClFN2
Molecular Weight369.67 g/mol
Exact Mass368.01
IUPAC Name(1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFC1CC2=C(C=C1Br)N1C(CC[C@@H]1c1ccccc1Cl)N2
InChIInChI=1S/C16H15BrClFN2/c17-10-7-15-13(8-12(10)19)20-16-6-5-14(21(15)16)9-3-1-2-4-11(9)18/h1-4,7,12,14,16,20H,5-6,8H2/t12?,14-,16?/m1/s1
InChIKeyWBXWEOWZWIVUIW-CXOJTPOUSA-N
XLogP4.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.67
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156430
(2R)-2-(2-chlorophenyl)-1-(4-chlorophenyl)aziridine
CID 102086135
3-(2-chlorophenyl)-1-methylazetidine
CID 167307075
1-(2-bromo-2-fluorocyclopropyl)-2-chlorobenzene
CID 142772570
3-(2-chlorophenyl)-1-propan-2-ylazetidine
CID 167307066
2-(2-chlorophenyl)-5-methyl-1,2,3,3a,4,6,7,7a-octahydroimidazo[4,5-c]pyridine
CID 162695102
2-(2-chlorophenyl)-1-methyliodanuidylpyrrolidine
CID 166157768
1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 77255537
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
7-(2-chlorophenyl)bicyclo[2.2.1]heptane
CID 10262419
4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole
CID 57379922
N-[(2S,6S)-2,6-bis(2-chlorophenyl)-1-hydroxypiperidin-4-ylidene]hydroxylamine
CID 101045957

Frequently Asked Questions

What is the IUPAC name of (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118156429) is (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole is FC1CC2=C(C=C1Br)N1C(CC[C@@H]1c1ccccc1Cl)N2.
What is the InChIKey of (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is WBXWEOWZWIVUIW-CXOJTPOUSA-N. The full InChI is InChI=1S/C16H15BrClFN2/c17-10-7-15-13(8-12(10)19)20-16-6-5-14(21(15)16)9-3-1-2-4-11(9)18/h1-4,7,12,14,16,20H,5-6,8H2/t12?,14-,16?/m1/s1.
What are the key properties of (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole?
(1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 369.67 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118156429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).