2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol

C24H17ClFNO3 — CID 23359134

IUPAC2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
SMILESOC1c2ccccc2COc2ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc21
InChIInChI=1S/C24H17ClFNO3/c25-20-11-22-14(9-21(20)26)5-6-16(27-22)13-29-17-7-8-23-19(10-17)24(28)18-4-2-1-3-15(18)12-30-23/h1-11,24,28H,12-13H2
InChIKeyHTMBJGRUSHYVTH-UHFFFAOYSA-N
MW421.86 g/mol
LogP5.58
Rot. Bonds3

About 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol

2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol (PubChem CID 23359134) has the molecular formula C24H17ClFNO3 and a molecular weight of 421.86 g/mol. Its IUPAC name is 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol.

Molecular Properties

Compound Name2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
PubChem CID23359134
Molecular FormulaC24H17ClFNO3
Molecular Weight421.86 g/mol
Exact Mass421.09
IUPAC Name2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
SMILESOC1c2ccccc2COc2ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc21
InChIInChI=1S/C24H17ClFNO3/c25-20-11-22-14(9-21(20)26)5-6-16(27-22)13-29-17-7-8-23-19(10-17)24(28)18-4-2-1-3-15(18)12-30-23/h1-11,24,28H,12-13H2
InChIKeyHTMBJGRUSHYVTH-UHFFFAOYSA-N
XLogP5.58
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.86
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol?
The IUPAC name of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol (CID 23359134) is 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol.
What is the SMILES notation for 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol?
The canonical SMILES for 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol is OC1c2ccccc2COc2ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc21.
What is the InChIKey of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol?
The InChIKey is HTMBJGRUSHYVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFNO3/c25-20-11-22-14(9-21(20)26)5-6-16(27-22)13-29-17-7-8-23-19(10-17)24(28)18-4-2-1-3-15(18)12-30-23/h1-11,24,28H,12-13H2.
What are the key properties of 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol?
2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol has a molecular weight of 421.86 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol is sourced from PubChem (CID 23359134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).