methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

C38H38F2N2O10 — CID 23400587

IUPACmethyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2ccc(C3c4cc(F)c(O)cc4Oc4cc(O)c(F)cc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C38H38F2N2O10/c1-22-4-6-28-34(14-22)50-12-13-51-35-15-23(38-24-16-26(39)30(43)18-32(24)52-33-19-31(44)27(40)17-25(33)38)5-7-29(35)42(21-37(46)48-3)9-11-49-10-8-41(28)20-36(45)47-2/h4-7,14-19,38,43-44H,8-13,20-21H2,1-3H3
InChIKeyPGSIARAPTIXELT-UHFFFAOYSA-N
MW720.72 g/mol
LogP5.42
Rot. Bonds5

About methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (PubChem CID 23400587) has the molecular formula C38H38F2N2O10 and a molecular weight of 720.72 g/mol. Its IUPAC name is methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
PubChem CID23400587
Molecular FormulaC38H38F2N2O10
Molecular Weight720.72 g/mol
Exact Mass720.25
IUPAC Namemethyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2ccc(C3c4cc(F)c(O)cc4Oc4cc(O)c(F)cc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C38H38F2N2O10/c1-22-4-6-28-34(14-22)50-12-13-51-35-15-23(38-24-16-26(39)30(43)18-32(24)52-33-19-31(44)27(40)17-25(33)38)5-7-29(35)42(21-37(46)48-3)9-11-49-10-8-41(28)20-36(45)47-2/h4-7,14-19,38,43-44H,8-13,20-21H2,1-3H3
InChIKeyPGSIARAPTIXELT-UHFFFAOYSA-N
XLogP5.42
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.72
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The IUPAC name of methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (CID 23400587) is methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.
What is the SMILES notation for methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The canonical SMILES for methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is COC(=O)CN1CCOCCN(CC(=O)OC)c2ccc(C3c4cc(F)c(O)cc4Oc4cc(O)c(F)cc43)cc2OCCOc2cc(C)ccc21.
What is the InChIKey of methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The InChIKey is PGSIARAPTIXELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N2O10/c1-22-4-6-28-34(14-22)50-12-13-51-35-15-23(38-24-16-26(39)30(43)18-32(24)52-33-19-31(44)27(40)17-25(33)38)5-7-29(35)42(21-37(46)48-3)9-11-49-10-8-41(28)20-36(45)47-2/h4-7,14-19,38,43-44H,8-13,20-21H2,1-3H3.
What are the key properties of methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate has a molecular weight of 720.72 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is sourced from PubChem (CID 23400587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).