3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol

C20H19BrF2N2O3 — CID 118156353

IUPAC3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol
SMILESOCCCO[C@@H]1C[C@H](c2ccccc2OC(F)F)n2c1nc1ccc(Br)cc12
InChIInChI=1S/C20H19BrF2N2O3/c21-12-6-7-14-16(10-12)25-15(11-18(19(25)24-14)27-9-3-8-26)13-4-1-2-5-17(13)28-20(22)23/h1-2,4-7,10,15,18,20,26H,3,8-9,11H2/t15-,18-/m1/s1
InChIKeyKPCYGAYDOQRVRK-CRAIPNDOSA-N
MW453.28 g/mol
LogP4.83
Rot. Bonds7

About 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol

3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol (PubChem CID 118156353) has the molecular formula C20H19BrF2N2O3 and a molecular weight of 453.28 g/mol. Its IUPAC name is 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol
PubChem CID118156353
Molecular FormulaC20H19BrF2N2O3
Molecular Weight453.28 g/mol
Exact Mass452.05
IUPAC Name3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol
SMILESOCCCO[C@@H]1C[C@H](c2ccccc2OC(F)F)n2c1nc1ccc(Br)cc12
InChIInChI=1S/C20H19BrF2N2O3/c21-12-6-7-14-16(10-12)25-15(11-18(19(25)24-14)27-9-3-8-26)13-4-1-2-5-17(13)28-20(22)23/h1-2,4-7,10,15,18,20,26H,3,8-9,11H2/t15-,18-/m1/s1
InChIKeyKPCYGAYDOQRVRK-CRAIPNDOSA-N
XLogP4.83
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol (CID 118156353) is 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol is OCCCO[C@@H]1C[C@H](c2ccccc2OC(F)F)n2c1nc1ccc(Br)cc12.
What is the InChIKey of 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol?
The InChIKey is KPCYGAYDOQRVRK-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H19BrF2N2O3/c21-12-6-7-14-16(10-12)25-15(11-18(19(25)24-14)27-9-3-8-26)13-4-1-2-5-17(13)28-20(22)23/h1-2,4-7,10,15,18,20,26H,3,8-9,11H2/t15-,18-/m1/s1.
What are the key properties of 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol?
3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol has a molecular weight of 453.28 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]oxy]propan-1-ol is sourced from PubChem (CID 118156353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).