4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one

C28H23ClFNO4 — CID 23359136

IUPAC4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one
SMILESCC(=O)CCc1ccc2c(c1)COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2O
InChIInChI=1S/C28H23ClFNO4/c1-16(32)2-3-17-4-8-22-19(10-17)14-35-27-9-7-21(12-23(27)28(22)33)34-15-20-6-5-18-11-25(30)24(29)13-26(18)31-20/h4-13,28,33H,2-3,14-15H2,1H3
InChIKeyXAUSUYXBGPSATQ-UHFFFAOYSA-N
MW491.95 g/mol
LogP6.10
Rot. Bonds6

About 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one

4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one (PubChem CID 23359136) has the molecular formula C28H23ClFNO4 and a molecular weight of 491.95 g/mol. Its IUPAC name is 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one
PubChem CID23359136
Molecular FormulaC28H23ClFNO4
Molecular Weight491.95 g/mol
Exact Mass491.13
IUPAC Name4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one
SMILESCC(=O)CCc1ccc2c(c1)COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2O
InChIInChI=1S/C28H23ClFNO4/c1-16(32)2-3-17-4-8-22-19(10-17)14-35-27-9-7-21(12-23(27)28(22)33)34-15-20-6-5-18-11-25(30)24(29)13-26(18)31-20/h4-13,28,33H,2-3,14-15H2,1H3
InChIKeyXAUSUYXBGPSATQ-UHFFFAOYSA-N
XLogP6.10
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one?
The IUPAC name of 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one (CID 23359136) is 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one.
What is the SMILES notation for 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one?
The canonical SMILES for 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one is CC(=O)CCc1ccc2c(c1)COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2O.
What is the InChIKey of 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one?
The InChIKey is XAUSUYXBGPSATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFNO4/c1-16(32)2-3-17-4-8-22-19(10-17)14-35-27-9-7-21(12-23(27)28(22)33)34-15-20-6-5-18-11-25(30)24(29)13-26(18)31-20/h4-13,28,33H,2-3,14-15H2,1H3.
What are the key properties of 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one?
4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one has a molecular weight of 491.95 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one is sourced from PubChem (CID 23359136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).