methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-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 58722182

IUPACmethyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-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(C3=C4C=C(F)C(O)C=C4Oc4cc(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/h4-7,14-19,30,43-44H,8-13,20-21H2,1-3H3
InChIKeyZIDFJHGQKGTMKC-UHFFFAOYSA-N
MW720.72 g/mol
LogP4.59
Rot. Bonds5

About methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-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-3H-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 58722182) 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-3H-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-3H-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 CID58722182
Molecular FormulaC38H38F2N2O10
Molecular Weight720.72 g/mol
Exact Mass720.25
IUPAC Namemethyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-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(C3=C4C=C(F)C(O)C=C4Oc4cc(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/h4-7,14-19,30,43-44H,8-13,20-21H2,1-3H3
InChIKeyZIDFJHGQKGTMKC-UHFFFAOYSA-N
XLogP4.59
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.72
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-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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Related Compounds

N-(2-(2-(2-(Bis(carboxymethyl)amino)-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)glycine
CID 104978
Fluo-4
CID 25058176
Methyl 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate
CID 25191487
2-[18-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid
CID 58722135
Fluo-8 AM
CID 54575324
Methyl 2-[15-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8-trioxa-11-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-yl]acetate
CID 44390564
Methyl 2-[21-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11,14-pentaoxa-17-azabicyclo[16.4.0]docosa-1(18),19,21-trien-17-yl]acetate
CID 44390565
2,7-Difluoro-6-hydroxy-9-[17-(2-methoxyethyl)-2,5,8,11,14-pentaoxa-17-azabicyclo[16.4.0]docosa-1(18),19,21-trien-21-yl]xanthen-3-one
CID 44390566
7-[2-Hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one
CID 44579084
Fluo-4 AM
CID 4060965
Fluo-5F
CID 24802868
Fluo-5N
CID 25058175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-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-3H-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 58722182) is methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-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-3H-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-3H-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(C3=C4C=C(F)C(O)C=C4Oc4cc(O)c(F)cc43)cc2OCCOc2cc(C)ccc21.
What is the InChIKey of methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-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 ZIDFJHGQKGTMKC-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/h4-7,14-19,30,43-44H,8-13,20-21H2,1-3H3.
What are the key properties of methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-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-3H-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 4.59, 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-3H-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 58722182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).