2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid

C29H24F2N2O3S — CID 69171150

IUPAC2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid
SMILESCCC(CSC1c2cc(/C=C/c3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21)C(=O)O
InChIInChI=1S/C29H24F2N2O3S/c1-2-18(29(34)35)16-37-28-21-4-3-11-32-26(21)15-36-27-10-6-17(12-22(27)28)5-8-20-9-7-19-13-23(30)24(31)14-25(19)33-20/h3-14,18,28H,2,15-16H2,1H3,(H,34,35)/b8-5+
InChIKeyKTHYMMMAGUSPNZ-VMPITWQZSA-N
MW518.59 g/mol
LogP6.90
Rot. Bonds7

About 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid

2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid (PubChem CID 69171150) has the molecular formula C29H24F2N2O3S and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid
PubChem CID69171150
Molecular FormulaC29H24F2N2O3S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid
SMILESCCC(CSC1c2cc(/C=C/c3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21)C(=O)O
InChIInChI=1S/C29H24F2N2O3S/c1-2-18(29(34)35)16-37-28-21-4-3-11-32-26(21)15-36-27-10-6-17(12-22(27)28)5-8-20-9-7-19-13-23(30)24(31)14-25(19)33-20/h3-14,18,28H,2,15-16H2,1H3,(H,34,35)/b8-5+
InChIKeyKTHYMMMAGUSPNZ-VMPITWQZSA-N
XLogP6.90
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid?
The IUPAC name of 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid (CID 69171150) is 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid.
What is the SMILES notation for 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid?
The canonical SMILES for 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid is CCC(CSC1c2cc(/C=C/c3ccc4cc(F)c(F)cc4n3)ccc2OCc2ncccc21)C(=O)O.
What is the InChIKey of 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid?
The InChIKey is KTHYMMMAGUSPNZ-VMPITWQZSA-N. The full InChI is InChI=1S/C29H24F2N2O3S/c1-2-18(29(34)35)16-37-28-21-4-3-11-32-26(21)15-36-27-10-6-17(12-22(27)28)5-8-20-9-7-19-13-23(30)24(31)14-25(19)33-20/h3-14,18,28H,2,15-16H2,1H3,(H,34,35)/b8-5+.
What are the key properties of 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid?
2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid has a molecular weight of 518.59 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid is sourced from PubChem (CID 69171150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).