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

C30H29F2NO9 — CID 25191487

IUPACmethyl 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
SMILESCOC(=O)CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21
InChIInChI=1S/C30H29F2NO9/c1-37-29(36)17-33-4-5-38-6-7-39-8-9-40-10-11-41-28-12-18(2-3-23(28)33)30-19-13-21(31)24(34)15-26(19)42-27-16-25(35)22(32)14-20(27)30/h2-3,12-16,34H,4-11,17H2,1H3
InChIKeyREADSMMMYWDJJS-UHFFFAOYSA-N
MW585.56 g/mol
LogP3.97
Rot. Bonds3

About 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

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 (PubChem CID 25191487) has the molecular formula C30H29F2NO9 and a molecular weight of 585.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID25191487
Molecular FormulaC30H29F2NO9
Molecular Weight585.56 g/mol
Exact Mass585.18
IUPAC Namemethyl 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
SMILESCOC(=O)CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21
InChIInChI=1S/C30H29F2NO9/c1-37-29(36)17-33-4-5-38-6-7-39-8-9-40-10-11-41-28-12-18(2-3-23(28)33)30-19-13-21(31)24(34)15-26(19)42-27-16-25(35)22(32)14-20(27)30/h2-3,12-16,34H,4-11,17H2,1H3
InChIKeyREADSMMMYWDJJS-UHFFFAOYSA-N
XLogP3.97
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21.
What is the InChIKey of 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?
The InChIKey is READSMMMYWDJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO9/c1-37-29(36)17-33-4-5-38-6-7-39-8-9-40-10-11-41-28-12-18(2-3-23(28)33)30-19-13-21(31)24(34)15-26(19)42-27-16-25(35)22(32)14-20(27)30/h2-3,12-16,34H,4-11,17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 585.56 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25191487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).