7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole

C18H17BrF2N2O — CID 159481135

IUPAC7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole
SMILESFC(F)OC[C@@H]1CC[C@H](c2nc3c(ccc4cc(Br)ccc43)[nH]2)C1
InChIInChI=1S/C18H17BrF2N2O/c19-13-4-5-14-11(8-13)3-6-15-16(14)23-17(22-15)12-2-1-10(7-12)9-24-18(20)21/h3-6,8,10,12,18H,1-2,7,9H2,(H,22,23)/t10-,12+/m1/s1
InChIKeyBMTXDGRSZTZLEZ-PWSUYJOCSA-N
MW395.25 g/mol
LogP5.60
Rot. Bonds4

About 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole

7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole (PubChem CID 159481135) has the molecular formula C18H17BrF2N2O and a molecular weight of 395.25 g/mol. Its IUPAC name is 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole
PubChem CID159481135
Molecular FormulaC18H17BrF2N2O
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole
SMILESFC(F)OC[C@@H]1CC[C@H](c2nc3c(ccc4cc(Br)ccc43)[nH]2)C1
InChIInChI=1S/C18H17BrF2N2O/c19-13-4-5-14-11(8-13)3-6-15-16(14)23-17(22-15)12-2-1-10(7-12)9-24-18(20)21/h3-6,8,10,12,18H,1-2,7,9H2,(H,22,23)/t10-,12+/m1/s1
InChIKeyBMTXDGRSZTZLEZ-PWSUYJOCSA-N
XLogP5.60
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole?
The IUPAC name of 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole (CID 159481135) is 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole is FC(F)OC[C@@H]1CC[C@H](c2nc3c(ccc4cc(Br)ccc43)[nH]2)C1.
What is the InChIKey of 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole?
The InChIKey is BMTXDGRSZTZLEZ-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H17BrF2N2O/c19-13-4-5-14-11(8-13)3-6-15-16(14)23-17(22-15)12-2-1-10(7-12)9-24-18(20)21/h3-6,8,10,12,18H,1-2,7,9H2,(H,22,23)/t10-,12+/m1/s1.
What are the key properties of 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole?
7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole has a molecular weight of 395.25 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(1S,3R)-3-(difluoromethoxymethyl)cyclopentyl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 159481135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).