2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one

C25H16FNO2 — CID 70033856

IUPAC2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(/C=C/c3ccc4c(F)cccc4n3)cc21
InChIInChI=1S/C25H16FNO2/c26-22-6-3-7-23-20(22)12-11-18(27-23)10-8-16-9-13-24-21(14-16)25(28)19-5-2-1-4-17(19)15-29-24/h1-14H,15H2/b10-8+
InChIKeyRZJXNXYBILFKHD-CSKARUKUSA-N
MW381.41 g/mol
LogP5.67
Rot. Bonds2

About 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one

2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 70033856) has the molecular formula C25H16FNO2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
PubChem CID70033856
Molecular FormulaC25H16FNO2
Molecular Weight381.41 g/mol
Exact Mass381.12
IUPAC Name2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(/C=C/c3ccc4c(F)cccc4n3)cc21
InChIInChI=1S/C25H16FNO2/c26-22-6-3-7-23-20(22)12-11-18(27-23)10-8-16-9-13-24-21(14-16)25(28)19-5-2-1-4-17(19)15-29-24/h1-14H,15H2/b10-8+
InChIKeyRZJXNXYBILFKHD-CSKARUKUSA-N
XLogP5.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
CID 70034739
2-[2-(5-fluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
CID 70031770
2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
CID 70034914
2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one
CID 90926014
2-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid
CID 91139403
2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid
CID 10279846
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
sodium;N-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-N-(trifluoromethylsulfonyl)acetamide;hydride
CID 173248721
sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride
CID 173249019
ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate
CID 70033533
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
sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate
CID 70034795

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one (CID 70033856) is 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one is O=C1c2ccccc2COc2ccc(/C=C/c3ccc4c(F)cccc4n3)cc21.
What is the InChIKey of 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is RZJXNXYBILFKHD-CSKARUKUSA-N. The full InChI is InChI=1S/C25H16FNO2/c26-22-6-3-7-23-20(22)12-11-18(27-23)10-8-16-9-13-24-21(14-16)25(28)19-5-2-1-4-17(19)15-29-24/h1-14H,15H2/b10-8+.
What are the key properties of 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 381.41 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 70033856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).