2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one

C24H15ClFNO3 — CID 23359142

IUPAC2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc21
InChIInChI=1S/C24H15ClFNO3/c25-20-11-22-14(9-21(20)26)5-6-16(27-22)13-29-17-7-8-23-19(10-17)24(28)18-4-2-1-3-15(18)12-30-23/h1-11H,12-13H2
InChIKeyJWFOLZRRUZACAM-UHFFFAOYSA-N
MW419.84 g/mol
LogP5.73
Rot. Bonds3

About 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one

2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 23359142) has the molecular formula C24H15ClFNO3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one
PubChem CID23359142
Molecular FormulaC24H15ClFNO3
Molecular Weight419.84 g/mol
Exact Mass419.07
IUPAC Name2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc21
InChIInChI=1S/C24H15ClFNO3/c25-20-11-22-14(9-21(20)26)5-6-16(27-22)13-29-17-7-8-23-19(10-17)24(28)18-4-2-1-3-15(18)12-30-23/h1-11H,12-13H2
InChIKeyJWFOLZRRUZACAM-UHFFFAOYSA-N
XLogP5.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.84
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one (CID 23359142) is 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one is O=C1c2ccccc2COc2ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc21.
What is the InChIKey of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is JWFOLZRRUZACAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFNO3/c25-20-11-22-14(9-21(20)26)5-6-16(27-22)13-29-17-7-8-23-19(10-17)24(28)18-4-2-1-3-15(18)12-30-23/h1-11H,12-13H2.
What are the key properties of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one?
2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 419.84 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 23359142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).