5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C26H14ClF2NO — CID 69410903

IUPAC5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2cc(C=Cc3ccc4cc(F)c(Cl)cc4n3)ccc2ccc2c(F)cccc12
InChIInChI=1S/C26H14ClF2NO/c27-22-14-25-17(13-24(22)29)7-10-18(30-25)9-5-15-4-6-16-8-11-19-20(2-1-3-23(19)28)26(31)21(16)12-15/h1-14H
InChIKeyNEOYDQDVMAZVMK-UHFFFAOYSA-N
MW429.85 g/mol
LogP7.00
Rot. Bonds2

About 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 69410903) has the molecular formula C26H14ClF2NO and a molecular weight of 429.85 g/mol. Its IUPAC name is 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID69410903
Molecular FormulaC26H14ClF2NO
Molecular Weight429.85 g/mol
Exact Mass429.07
IUPAC Name5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2cc(C=Cc3ccc4cc(F)c(Cl)cc4n3)ccc2ccc2c(F)cccc12
InChIInChI=1S/C26H14ClF2NO/c27-22-14-25-17(13-24(22)29)7-10-18(30-25)9-5-15-4-6-16-8-11-19-20(2-1-3-23(19)28)26(31)21(16)12-15/h1-14H
InChIKeyNEOYDQDVMAZVMK-UHFFFAOYSA-N
XLogP7.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.85
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-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]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 69410903) is 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is O=c1c2cc(C=Cc3ccc4cc(F)c(Cl)cc4n3)ccc2ccc2c(F)cccc12.
What is the InChIKey of 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is NEOYDQDVMAZVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF2NO/c27-22-14-25-17(13-24(22)29)7-10-18(30-25)9-5-15-4-6-16-8-11-19-20(2-1-3-23(19)28)26(31)21(16)12-15/h1-14H.
What are the key properties of 5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 429.85 g/mol, XLogP of 7.00, 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]-12-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 69410903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).