(11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione

C26H25F2N3O5S — CID 166888320

IUPAC(11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione
SMILESCOC1C/C=C/COc2c(ccc(F)c2F)C(c2ccsc2C)N2CN(C1)C(=O)c1c(O)c(=O)ccn12
InChIInChI=1S/C26H25F2N3O5S/c1-15-17(9-12-37-15)22-18-6-7-19(27)21(28)25(18)36-11-4-3-5-16(35-2)13-29-14-31(22)30-10-8-20(32)24(33)23(30)26(29)34/h3-4,6-10,12,16,22,33H,5,11,13-14H2,1-2H3/b4-3+
InChIKeyJTXIQCDNPPRXPD-ONEGZZNKSA-N
MW529.57 g/mol
LogP3.70
Rot. Bonds2

About (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione

(11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione (PubChem CID 166888320) has the molecular formula C26H25F2N3O5S and a molecular weight of 529.57 g/mol. Its IUPAC name is (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione.

Molecular Properties

Compound Name(11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione
PubChem CID166888320
Molecular FormulaC26H25F2N3O5S
Molecular Weight529.57 g/mol
Exact Mass529.15
IUPAC Name(11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione
SMILESCOC1C/C=C/COc2c(ccc(F)c2F)C(c2ccsc2C)N2CN(C1)C(=O)c1c(O)c(=O)ccn12
InChIInChI=1S/C26H25F2N3O5S/c1-15-17(9-12-37-15)22-18-6-7-19(27)21(28)25(18)36-11-4-3-5-16(35-2)13-29-14-31(22)30-10-8-20(32)24(33)23(30)26(29)34/h3-4,6-10,12,16,22,33H,5,11,13-14H2,1-2H3/b4-3+
InChIKeyJTXIQCDNPPRXPD-ONEGZZNKSA-N
XLogP3.70
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione?
The IUPAC name of (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione (CID 166888320) is (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione.
What is the SMILES notation for (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione?
The canonical SMILES for (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione is COC1C/C=C/COc2c(ccc(F)c2F)C(c2ccsc2C)N2CN(C1)C(=O)c1c(O)c(=O)ccn12.
What is the InChIKey of (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione?
The InChIKey is JTXIQCDNPPRXPD-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H25F2N3O5S/c1-15-17(9-12-37-15)22-18-6-7-19(27)21(28)25(18)36-11-4-3-5-16(35-2)13-29-14-31(22)30-10-8-20(32)24(33)23(30)26(29)34/h3-4,6-10,12,16,22,33H,5,11,13-14H2,1-2H3/b4-3+.
What are the key properties of (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione?
(11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione has a molecular weight of 529.57 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-6,7-difluoro-19-hydroxy-14-methoxy-2-(2-methylthiophen-3-yl)-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,11,18,21-hexaene-17,20-dione is sourced from PubChem (CID 166888320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).