2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile

C25H16ClFN2O3 — CID 23359180

IUPAC2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile
SMILESN#Cc1cccc2c1COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2O
InChIInChI=1S/C25H16ClFN2O3/c26-21-10-23-14(8-22(21)27)4-5-16(29-23)12-31-17-6-7-24-19(9-17)25(30)18-3-1-2-15(11-28)20(18)13-32-24/h1-10,25,30H,12-13H2
InChIKeyCWPXFJXIQORKIL-UHFFFAOYSA-N
MW446.87 g/mol
LogP5.45
Rot. Bonds3

About 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile

2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile (PubChem CID 23359180) has the molecular formula C25H16ClFN2O3 and a molecular weight of 446.87 g/mol. Its IUPAC name is 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile.

Molecular Properties

Compound Name2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile
PubChem CID23359180
Molecular FormulaC25H16ClFN2O3
Molecular Weight446.87 g/mol
Exact Mass446.08
IUPAC Name2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile
SMILESN#Cc1cccc2c1COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2O
InChIInChI=1S/C25H16ClFN2O3/c26-21-10-23-14(8-22(21)27)4-5-16(29-23)12-31-17-6-7-24-19(9-17)25(30)18-3-1-2-15(11-28)20(18)13-32-24/h1-10,25,30H,12-13H2
InChIKeyCWPXFJXIQORKIL-UHFFFAOYSA-N
XLogP5.45
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile?
The IUPAC name of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile (CID 23359180) is 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile.
What is the SMILES notation for 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile?
The canonical SMILES for 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile is N#Cc1cccc2c1COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2O.
What is the InChIKey of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile?
The InChIKey is CWPXFJXIQORKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN2O3/c26-21-10-23-14(8-22(21)27)4-5-16(29-23)12-31-17-6-7-24-19(9-17)25(30)18-3-1-2-15(11-28)20(18)13-32-24/h1-10,25,30H,12-13H2.
What are the key properties of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile?
2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile has a molecular weight of 446.87 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-7-carbonitrile is sourced from PubChem (CID 23359180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).