9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol

C23H16ClFN2O3 — CID 11743007

IUPAC9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol
SMILESOC1c2cc(OCc3ccc4cc(F)c(Cl)cc4n3)ccc2OCc2ncccc21
InChIInChI=1S/C23H16ClFN2O3/c24-18-10-20-13(8-19(18)25)3-4-14(27-20)11-29-15-5-6-22-17(9-15)23(28)16-2-1-7-26-21(16)12-30-22/h1-10,23,28H,11-12H2
InChIKeyFRSJTEIUCALXJD-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.98
Rot. Bonds3

About 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol

9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol (PubChem CID 11743007) has the molecular formula C23H16ClFN2O3 and a molecular weight of 422.84 g/mol. Its IUPAC name is 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol.

Molecular Properties

Compound Name9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol
PubChem CID11743007
Molecular FormulaC23H16ClFN2O3
Molecular Weight422.84 g/mol
Exact Mass422.08
IUPAC Name9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol
SMILESOC1c2cc(OCc3ccc4cc(F)c(Cl)cc4n3)ccc2OCc2ncccc21
InChIInChI=1S/C23H16ClFN2O3/c24-18-10-20-13(8-19(18)25)3-4-14(27-20)11-29-15-5-6-22-17(9-15)23(28)16-2-1-7-26-21(16)12-30-22/h1-10,23,28H,11-12H2
InChIKeyFRSJTEIUCALXJD-UHFFFAOYSA-N
XLogP4.98
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol?
The IUPAC name of 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol (CID 11743007) is 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol.
What is the SMILES notation for 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol?
The canonical SMILES for 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol is OC1c2cc(OCc3ccc4cc(F)c(Cl)cc4n3)ccc2OCc2ncccc21.
What is the InChIKey of 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol?
The InChIKey is FRSJTEIUCALXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O3/c24-18-10-20-13(8-19(18)25)3-4-14(27-20)11-29-15-5-6-22-17(9-15)23(28)16-2-1-7-26-21(16)12-30-22/h1-10,23,28H,11-12H2.
What are the key properties of 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol?
9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol has a molecular weight of 422.84 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol is sourced from PubChem (CID 11743007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).