5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

C26H15ClFNO — CID 69410279

IUPAC5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2ccc2ccc(C=Cc3ccc4cc(F)c(Cl)cc4n3)cc12
InChIInChI=1S/C26H15ClFNO/c27-23-15-25-19(14-24(23)28)10-12-20(29-25)11-6-16-5-7-18-9-8-17-3-1-2-4-21(17)26(30)22(18)13-16/h1-15H
InChIKeySVCXCXWYDZTKQW-UHFFFAOYSA-N
MW411.86 g/mol
LogP6.86
Rot. Bonds2

About 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (PubChem CID 69410279) has the molecular formula C26H15ClFNO and a molecular weight of 411.86 g/mol. Its IUPAC name is 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.

Molecular Properties

Compound Name5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
PubChem CID69410279
Molecular FormulaC26H15ClFNO
Molecular Weight411.86 g/mol
Exact Mass411.08
IUPAC Name5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2ccc2ccc(C=Cc3ccc4cc(F)c(Cl)cc4n3)cc12
InChIInChI=1S/C26H15ClFNO/c27-23-15-25-19(14-24(23)28)10-12-20(29-25)11-6-16-5-7-18-9-8-17-3-1-2-4-21(17)26(30)22(18)13-16/h1-15H
InChIKeySVCXCXWYDZTKQW-UHFFFAOYSA-N
XLogP6.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The IUPAC name of 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (CID 69410279) is 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.
What is the SMILES notation for 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The canonical SMILES for 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is O=c1c2ccccc2ccc2ccc(C=Cc3ccc4cc(F)c(Cl)cc4n3)cc12.
What is the InChIKey of 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The InChIKey is SVCXCXWYDZTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClFNO/c27-23-15-25-19(14-24(23)28)10-12-20(29-25)11-6-16-5-7-18-9-8-17-3-1-2-4-21(17)26(30)22(18)13-16/h1-15H.
What are the key properties of 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one has a molecular weight of 411.86 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is sourced from PubChem (CID 69410279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).