(3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane

C21H22BrNOS — CID 1229988

IUPAC(3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane
SMILESBrc1ccc2c(c1)[C@H](O[C@@H]1CN3CCC1CC3)c1ccccc1CS2
InChIInChI=1S/C21H22BrNOS/c22-16-5-6-20-18(11-16)21(17-4-2-1-3-15(17)13-25-20)24-19-12-23-9-7-14(19)8-10-23/h1-6,11,14,19,21H,7-10,12-13H2/t19-,21-/m1/s1
InChIKeyLVUDIWHCHFHYEK-TZIWHRDSSA-N
MW416.38 g/mol
LogP5.26
Rot. Bonds2

About (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane

(3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane (PubChem CID 1229988) has the molecular formula C21H22BrNOS and a molecular weight of 416.38 g/mol. Its IUPAC name is (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane
PubChem CID1229988
Molecular FormulaC21H22BrNOS
Molecular Weight416.38 g/mol
Exact Mass415.06
IUPAC Name(3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane
SMILESBrc1ccc2c(c1)[C@H](O[C@@H]1CN3CCC1CC3)c1ccccc1CS2
InChIInChI=1S/C21H22BrNOS/c22-16-5-6-20-18(11-16)21(17-4-2-1-3-15(17)13-25-20)24-19-12-23-9-7-14(19)8-10-23/h1-6,11,14,19,21H,7-10,12-13H2/t19-,21-/m1/s1
InChIKeyLVUDIWHCHFHYEK-TZIWHRDSSA-N
XLogP5.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane (CID 1229988) is (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane is Brc1ccc2c(c1)[C@H](O[C@@H]1CN3CCC1CC3)c1ccccc1CS2.
What is the InChIKey of (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is LVUDIWHCHFHYEK-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H22BrNOS/c22-16-5-6-20-18(11-16)21(17-4-2-1-3-15(17)13-25-20)24-19-12-23-9-7-14(19)8-10-23/h1-6,11,14,19,21H,7-10,12-13H2/t19-,21-/m1/s1.
What are the key properties of (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane?
(3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 416.38 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(11R)-2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 1229988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).