3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride

C19H23ClFNS — CID 13317

IUPAC3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCC1c2ccccc2CSc2ccc(F)cc21.[Cl-]
InChIInChI=1S/C19H22FNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3;1H
InChIKeyNUZHVTZQUNKCSZ-UHFFFAOYSA-N
MW351.92 g/mol
LogP0.49
Rot. Bonds4

About 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride

3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride (PubChem CID 13317) has the molecular formula C19H23ClFNS and a molecular weight of 351.92 g/mol. Its IUPAC name is 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride
PubChem CID13317
Molecular FormulaC19H23ClFNS
Molecular Weight351.92 g/mol
Exact Mass351.12
IUPAC Name3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCC1c2ccccc2CSc2ccc(F)cc21.[Cl-]
InChIInChI=1S/C19H22FNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3;1H
InChIKeyNUZHVTZQUNKCSZ-UHFFFAOYSA-N
XLogP0.49
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride?
The IUPAC name of 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride (CID 13317) is 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride.
What is the SMILES notation for 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride?
The canonical SMILES for 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride is C[NH+](C)CCCC1c2ccccc2CSc2ccc(F)cc21.[Cl-].
What is the InChIKey of 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride?
The InChIKey is NUZHVTZQUNKCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3;1H.
What are the key properties of 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride?
3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride has a molecular weight of 351.92 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride is sourced from PubChem (CID 13317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).