3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid

C31H27ClFNO5S — CID 23359164

IUPAC3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid
SMILESCC(=O)CCc1ccc2c(c1)COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2SCCC(=O)O
InChIInChI=1S/C31H27ClFNO5S/c1-18(35)2-3-19-4-8-24-21(12-19)16-39-29-9-7-23(14-25(29)31(24)40-11-10-30(36)37)38-17-22-6-5-20-13-27(33)26(32)15-28(20)34-22/h4-9,12-15,31H,2-3,10-11,16-17H2,1H3,(H,36,37)
InChIKeyVGQUOUBABIKCEL-UHFFFAOYSA-N
MW580.08 g/mol
LogP7.32
Rot. Bonds10

About 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid

3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid (PubChem CID 23359164) has the molecular formula C31H27ClFNO5S and a molecular weight of 580.08 g/mol. Its IUPAC name is 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid
PubChem CID23359164
Molecular FormulaC31H27ClFNO5S
Molecular Weight580.08 g/mol
Exact Mass579.13
IUPAC Name3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid
SMILESCC(=O)CCc1ccc2c(c1)COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2SCCC(=O)O
InChIInChI=1S/C31H27ClFNO5S/c1-18(35)2-3-19-4-8-24-21(12-19)16-39-29-9-7-23(14-25(29)31(24)40-11-10-30(36)37)38-17-22-6-5-20-13-27(33)26(32)15-28(20)34-22/h4-9,12-15,31H,2-3,10-11,16-17H2,1H3,(H,36,37)
InChIKeyVGQUOUBABIKCEL-UHFFFAOYSA-N
XLogP7.32
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid (CID 23359164) is 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid is CC(=O)CCc1ccc2c(c1)COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2SCCC(=O)O.
What is the InChIKey of 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid?
The InChIKey is VGQUOUBABIKCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFNO5S/c1-18(35)2-3-19-4-8-24-21(12-19)16-39-29-9-7-23(14-25(29)31(24)40-11-10-30(36)37)38-17-22-6-5-20-13-27(33)26(32)15-28(20)34-22/h4-9,12-15,31H,2-3,10-11,16-17H2,1H3,(H,36,37).
What are the key properties of 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid?
3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid has a molecular weight of 580.08 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-8-(3-oxobutyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 23359164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).