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

C21H23ClNOS+ — CID 6959569

IUPAC(3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane
SMILESClc1ccc2c(c1)[C@@H](O[C@H]1C[NH+]3CCC1CC3)c1ccccc1CS2
InChIInChI=1S/C21H22ClNOS/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/p+1/t19-,21-/m0/s1
InChIKeyBMQGWQJMFCYXPU-FPOVZHCZSA-O
MW372.94 g/mol
LogP3.73
Rot. Bonds2

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

(3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane (PubChem CID 6959569) has the molecular formula C21H23ClNOS+ and a molecular weight of 372.94 g/mol. Its IUPAC name is (3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane
PubChem CID6959569
Molecular FormulaC21H23ClNOS+
Molecular Weight372.94 g/mol
Exact Mass372.12
IUPAC Name(3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane
SMILESClc1ccc2c(c1)[C@@H](O[C@H]1C[NH+]3CCC1CC3)c1ccccc1CS2
InChIInChI=1S/C21H22ClNOS/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/p+1/t19-,21-/m0/s1
InChIKeyBMQGWQJMFCYXPU-FPOVZHCZSA-O
XLogP3.73
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane (CID 6959569) is (3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane is Clc1ccc2c(c1)[C@@H](O[C@H]1C[NH+]3CCC1CC3)c1ccccc1CS2.
What is the InChIKey of (3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is BMQGWQJMFCYXPU-FPOVZHCZSA-O. The full InChI is InChI=1S/C21H22ClNOS/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/p+1/t19-,21-/m0/s1.
What are the key properties of (3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane?
(3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 372.94 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(11S)-2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 6959569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).