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

C33H31ClFNO5 — CID 23359148

IUPAC4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one
SMILESCC(=O)CCc1ccc2c(c1)COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2OC1CCCCO1
InChIInChI=1S/C33H31ClFNO5/c1-20(37)5-6-21-7-11-26-23(14-21)18-40-31-12-10-25(16-27(31)33(26)41-32-4-2-3-13-38-32)39-19-24-9-8-22-15-29(35)28(34)17-30(22)36-24/h7-12,14-17,32-33H,2-6,13,18-19H2,1H3
InChIKeyGRECYSDFZSJDDB-UHFFFAOYSA-N
MW576.06 g/mol
LogP7.65
Rot. Bonds8

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

4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one (PubChem CID 23359148) has the molecular formula C33H31ClFNO5 and a molecular weight of 576.06 g/mol. Its IUPAC name is 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one
PubChem CID23359148
Molecular FormulaC33H31ClFNO5
Molecular Weight576.06 g/mol
Exact Mass575.19
IUPAC Name4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one
SMILESCC(=O)CCc1ccc2c(c1)COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2OC1CCCCO1
InChIInChI=1S/C33H31ClFNO5/c1-20(37)5-6-21-7-11-26-23(14-21)18-40-31-12-10-25(16-27(31)33(26)41-32-4-2-3-13-38-32)39-19-24-9-8-22-15-29(35)28(34)17-30(22)36-24/h7-12,14-17,32-33H,2-6,13,18-19H2,1H3
InChIKeyGRECYSDFZSJDDB-UHFFFAOYSA-N
XLogP7.65
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.06
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-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-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one (CID 23359148) is 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-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-(oxan-2-yloxy)-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-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one is CC(=O)CCc1ccc2c(c1)COc1ccc(OCc3ccc4cc(F)c(Cl)cc4n3)cc1C2OC1CCCCO1.
What is the InChIKey of 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one?
The InChIKey is GRECYSDFZSJDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFNO5/c1-20(37)5-6-21-7-11-26-23(14-21)18-40-31-12-10-25(16-27(31)33(26)41-32-4-2-3-13-38-32)39-19-24-9-8-22-15-29(35)28(34)17-30(22)36-24/h7-12,14-17,32-33H,2-6,13,18-19H2,1H3.
What are the key properties of 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one?
4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one has a molecular weight of 576.06 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-(oxan-2-yloxy)-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one is sourced from PubChem (CID 23359148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).