3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride

C29H22ClF5N2O4S2 — CID 86590258

IUPAC3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride
SMILESCl.O=C(CCSC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H21F5N2O4S2.ClH/c30-23-14-18-7-9-20(35-25(18)15-24(23)31)8-5-17-6-10-26-22(13-17)28(21-4-2-1-3-19(21)16-40-26)41-12-11-27(37)36-42(38,39)29(32,33)34;/h1-10,13-15,28H,11-12,16H2,(H,36,37);1H/b8-5+;
InChIKeyRHNOTLMSZLPMJB-HAAWTFQLSA-N
MW657.08 g/mol
LogP7.18
Rot. Bonds7

About 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride

3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride (PubChem CID 86590258) has the molecular formula C29H22ClF5N2O4S2 and a molecular weight of 657.08 g/mol. Its IUPAC name is 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride
PubChem CID86590258
Molecular FormulaC29H22ClF5N2O4S2
Molecular Weight657.08 g/mol
Exact Mass656.06
IUPAC Name3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride
SMILESCl.O=C(CCSC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H21F5N2O4S2.ClH/c30-23-14-18-7-9-20(35-25(18)15-24(23)31)8-5-17-6-10-26-22(13-17)28(21-4-2-1-3-19(21)16-40-26)41-12-11-27(37)36-42(38,39)29(32,33)34;/h1-10,13-15,28H,11-12,16H2,(H,36,37);1H/b8-5+;
InChIKeyRHNOTLMSZLPMJB-HAAWTFQLSA-N
XLogP7.18
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride?
The IUPAC name of 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride (CID 86590258) is 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride.
What is the SMILES notation for 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride?
The canonical SMILES for 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride is Cl.O=C(CCSC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride?
The InChIKey is RHNOTLMSZLPMJB-HAAWTFQLSA-N. The full InChI is InChI=1S/C29H21F5N2O4S2.ClH/c30-23-14-18-7-9-20(35-25(18)15-24(23)31)8-5-17-6-10-26-22(13-17)28(21-4-2-1-3-19(21)16-40-26)41-12-11-27(37)36-42(38,39)29(32,33)34;/h1-10,13-15,28H,11-12,16H2,(H,36,37);1H/b8-5+;.
What are the key properties of 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride?
3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride has a molecular weight of 657.08 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)propanamide;hydrochloride is sourced from PubChem (CID 86590258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).