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

C27H15F2NO2 — CID 90926014

IUPAC2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one
SMILESC#Cc1cccc2c1COc1ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc1C2=O
InChIInChI=1S/C27H15F2NO2/c1-2-17-4-3-5-20-22(17)15-32-26-11-7-16(12-21(26)27(20)31)6-9-19-10-8-18-13-23(28)24(29)14-25(18)30-19/h1,3-14H,15H2
InChIKeyWCLSTJMNHIQNTJ-UHFFFAOYSA-N
MW423.42 g/mol
LogP5.79
Rot. Bonds2

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

2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 90926014) has the molecular formula C27H15F2NO2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one
PubChem CID90926014
Molecular FormulaC27H15F2NO2
Molecular Weight423.42 g/mol
Exact Mass423.11
IUPAC Name2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one
SMILESC#Cc1cccc2c1COc1ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc1C2=O
InChIInChI=1S/C27H15F2NO2/c1-2-17-4-3-5-20-22(17)15-32-26-11-7-16(12-21(26)27(20)31)6-9-19-10-8-18-13-23(28)24(29)14-25(18)30-19/h1,3-14H,15H2
InChIKeyWCLSTJMNHIQNTJ-UHFFFAOYSA-N
XLogP5.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one with MolForge

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Related Compounds

2-[(E)-2-(5-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
CID 70033856
2-[2-(7-fluoroquinolin-2-yl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
CID 70034739
sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate
CID 70032703
6,7-difluoro-2-(2-phenylethenyl)quinoline
CID 57258860
2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid
CID 10279846
2-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid
CID 91139403
2-[(E)-2-(5-methyl-6-propan-2-yl-2-pyridinyl)ethenyl]-6H-benzo[c][1]benzoxepin-11-one
CID 70034914
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
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
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
2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid
CID 10027954

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one (CID 90926014) is 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one is C#Cc1cccc2c1COc1ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc1C2=O.
What is the InChIKey of 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is WCLSTJMNHIQNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F2NO2/c1-2-17-4-3-5-20-22(17)15-32-26-11-7-16(12-21(26)27(20)31)6-9-19-10-8-18-13-23(28)24(29)14-25(18)30-19/h1,3-14H,15H2.
What are the key properties of 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one?
2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 423.42 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-ethynyl-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 90926014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).