3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one

C26H23F2NO5 — CID 72714203

IUPAC3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one
SMILESCC1(C)CO[C@@H](COc2ccc3c(c2)COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIInChI=1S/C26H23F2NO5/c1-26(2)14-33-24(34-26)13-31-18-5-7-19-15(9-18)12-32-23-11-17(4-6-20(23)25(19)30)29-22-8-3-16(27)10-21(22)28/h3-11,24,29H,12-14H2,1-2H3/t24-/m1/s1
InChIKeyXZSMXIYTJISXMP-XMMPIXPASA-N
MW467.47 g/mol
LogP5.36
Rot. Bonds5

About 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one

3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 72714203) has the molecular formula C26H23F2NO5 and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one
PubChem CID72714203
Molecular FormulaC26H23F2NO5
Molecular Weight467.47 g/mol
Exact Mass467.15
IUPAC Name3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one
SMILESCC1(C)CO[C@@H](COc2ccc3c(c2)COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIInChI=1S/C26H23F2NO5/c1-26(2)14-33-24(34-26)13-31-18-5-7-19-15(9-18)12-32-23-11-17(4-6-20(23)25(19)30)29-22-8-3-16(27)10-21(22)28/h3-11,24,29H,12-14H2,1-2H3/t24-/m1/s1
InChIKeyXZSMXIYTJISXMP-XMMPIXPASA-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

Analyze 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one with MolForge

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Related Compounds

(S)-2-(2,4-Difluorophenylamino)-8-(2,2-dimethyl-[1,3]dioxolan-4-ylmethoxy)-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280584
3-(2,4-Difluoro-phenylamino)-6H-dibenzo[b,e]oxepin-11-one
CID 11962793
3-(2-Amino-4-fluoro-phenylamino)-6H-dibenzo[b,e]oxepin-11-one
CID 16099364
(S)-8-(2,4-Difluorophenylamino)-1-(2,2-dimethyl-[1,3]dioxolan-4-ylmethoxy)-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280642
13-(2,4-difluoroanilino)-5-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 60166989
2-(2,4-Difluorophenylamino)-7-(S-1,2-isopropylidenglycer-3-yl)-10,11-dihydro-dibenzo-[a,d]-cyclohepten-5-one
CID 54587823
13-(2,4-difluoroanilino)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 60166988
6-(2,4-difluoroanilino)-13-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 60167140
3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
CID 72713331
3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
CID 72713543
3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
CID 72713544
3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
CID 72713545

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one (CID 72714203) is 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one is CC1(C)CO[C@@H](COc2ccc3c(c2)COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1.
What is the InChIKey of 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is XZSMXIYTJISXMP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23F2NO5/c1-26(2)14-33-24(34-26)13-31-18-5-7-19-15(9-18)12-32-23-11-17(4-6-20(23)25(19)30)29-22-8-3-16(27)10-21(22)28/h3-11,24,29H,12-14H2,1-2H3/t24-/m1/s1.
What are the key properties of 3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one?
3-(2,4-difluoroanilino)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-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)-8-[[(2R)-4,4-dimethyl-1,3-dioxolan-2-yl]methoxy]-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 72714203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).