ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate

C29H24F2N2O3S — CID 69021403

IUPACethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSC1c2cc(C=Cc3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21
InChIInChI=1S/C29H24F2N2O3S/c1-2-35-28(34)11-13-37-29-21-4-3-12-32-26(21)17-36-27-10-6-18(14-22(27)29)5-8-20-9-7-19-15-23(30)24(31)16-25(19)33-20/h3-10,12,14-16,29H,2,11,13,17H2,1H3
InChIKeyGITJTLOYCFKDJP-UHFFFAOYSA-N
MW518.59 g/mol
LogP6.75
Rot. Bonds7

About ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate

ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate (PubChem CID 69021403) has the molecular formula C29H24F2N2O3S and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate
PubChem CID69021403
Molecular FormulaC29H24F2N2O3S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Nameethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSC1c2cc(C=Cc3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21
InChIInChI=1S/C29H24F2N2O3S/c1-2-35-28(34)11-13-37-29-21-4-3-12-32-26(21)17-36-27-10-6-18(14-22(27)29)5-8-20-9-7-19-15-23(30)24(31)16-25(19)33-20/h3-10,12,14-16,29H,2,11,13,17H2,1H3
InChIKeyGITJTLOYCFKDJP-UHFFFAOYSA-N
XLogP6.75
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate (CID 69021403) is ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate is CCOC(=O)CCSC1c2cc(C=Cc3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21.
What is the InChIKey of ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate?
The InChIKey is GITJTLOYCFKDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O3S/c1-2-35-28(34)11-13-37-29-21-4-3-12-32-26(21)17-36-27-10-6-18(14-22(27)29)5-8-20-9-7-19-15-23(30)24(31)16-25(19)33-20/h3-10,12,14-16,29H,2,11,13,17H2,1H3.
What are the key properties of ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate?
ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate has a molecular weight of 518.59 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate is sourced from PubChem (CID 69021403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).