3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one

C26H23F2NO5 — CID 72713548

IUPAC3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one
SMILESCC1(C)OC[C@@H](COc2cccc3c2COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIInChI=1S/C26H23F2NO5/c1-26(2)33-13-17(34-26)12-31-23-5-3-4-18-20(23)14-32-24-11-16(7-8-19(24)25(18)30)29-22-9-6-15(27)10-21(22)28/h3-11,17,29H,12-14H2,1-2H3/t17-/m1/s1
InChIKeyOMOKLSKWSDLDMQ-QGZVFWFLSA-N
MW467.47 g/mol
LogP5.36
Rot. Bonds5

About 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one

3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 72713548) has the molecular formula C26H23F2NO5 and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one
PubChem CID72713548
Molecular FormulaC26H23F2NO5
Molecular Weight467.47 g/mol
Exact Mass467.15
IUPAC Name3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one
SMILESCC1(C)OC[C@@H](COc2cccc3c2COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIInChI=1S/C26H23F2NO5/c1-26(2)33-13-17(34-26)12-31-23-5-3-4-18-20(23)14-32-24-11-16(7-8-19(24)25(18)30)29-22-9-6-15(27)10-21(22)28/h3-11,17,29H,12-14H2,1-2H3/t17-/m1/s1
InChIKeyOMOKLSKWSDLDMQ-QGZVFWFLSA-N
XLogP5.36
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one (CID 72713548) is 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one is CC1(C)OC[C@@H](COc2cccc3c2COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1.
What is the InChIKey of 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is OMOKLSKWSDLDMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23F2NO5/c1-26(2)33-13-17(34-26)12-31-23-5-3-4-18-20(23)14-32-24-11-16(7-8-19(24)25(18)30)29-22-9-6-15(27)10-21(22)28/h3-11,17,29H,12-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one?
3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 467.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 72713548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).