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

C25H16FNO2 — CID 70034739

IUPAC2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(C=Cc3ccc4ccc(F)cc4n3)cc21
InChIInChI=1S/C25H16FNO2/c26-19-9-7-17-8-11-20(27-23(17)14-19)10-5-16-6-12-24-22(13-16)25(28)21-4-2-1-3-18(21)15-29-24/h1-14H,15H2
InChIKeyPSODETLTZWZJHT-UHFFFAOYSA-N
MW381.41 g/mol
LogP5.67
Rot. Bonds2

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

2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 70034739) has the molecular formula C25H16FNO2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
PubChem CID70034739
Molecular FormulaC25H16FNO2
Molecular Weight381.41 g/mol
Exact Mass381.12
IUPAC Name2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(C=Cc3ccc4ccc(F)cc4n3)cc21
InChIInChI=1S/C25H16FNO2/c26-19-9-7-17-8-11-20(27-23(17)14-19)10-5-16-6-12-24-22(13-16)25(28)21-4-2-1-3-18(21)15-29-24/h1-14H,15H2
InChIKeyPSODETLTZWZJHT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one (CID 70034739) is 2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one is O=C1c2ccccc2COc2ccc(C=Cc3ccc4ccc(F)cc4n3)cc21.
What is the InChIKey of 2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is PSODETLTZWZJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FNO2/c26-19-9-7-17-8-11-20(27-23(17)14-19)10-5-16-6-12-24-22(13-16)25(28)21-4-2-1-3-18(21)15-29-24/h1-14H,15H2.
What are the key properties of 2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one?
2-[2-(7-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-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 70034739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).