(11E)-6,7-difluoro-19-hydroxy-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

C25H23F2N3O4S — CID 166888617

IUPAC(11E)-6,7-difluoro-19-hydroxy-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
SMILESCc1sccc1C1c2ccc(F)c(F)c2OC/C=C/CCCN2CN1n1ccc(=O)c(O)c1C2=O
InChIInChI=1S/C25H23F2N3O4S/c1-15-16(9-13-35-15)21-17-6-7-18(26)20(27)24(17)34-12-5-3-2-4-10-28-14-30(21)29-11-8-19(31)23(32)22(29)25(28)33/h3,5-9,11,13,21,32H,2,4,10,12,14H2,1H3/b5-3+
InChIKeyMSDSBOREOSIOLH-HWKANZROSA-N
MW499.54 g/mol
LogP4.07
Rot. Bonds1

About (11E)-6,7-difluoro-19-hydroxy-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-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 166888617) has the molecular formula C25H23F2N3O4S and a molecular weight of 499.54 g/mol. Its IUPAC name is (11E)-6,7-difluoro-19-hydroxy-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-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 CID166888617
Molecular FormulaC25H23F2N3O4S
Molecular Weight499.54 g/mol
Exact Mass499.14
IUPAC Name(11E)-6,7-difluoro-19-hydroxy-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
SMILESCc1sccc1C1c2ccc(F)c(F)c2OC/C=C/CCCN2CN1n1ccc(=O)c(O)c1C2=O
InChIInChI=1S/C25H23F2N3O4S/c1-15-16(9-13-35-15)21-17-6-7-18(26)20(27)24(17)34-12-5-3-2-4-10-28-14-30(21)29-11-8-19(31)23(32)22(29)25(28)33/h3,5-9,11,13,21,32H,2,4,10,12,14H2,1H3/b5-3+
InChIKeyMSDSBOREOSIOLH-HWKANZROSA-N
XLogP4.07
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11E)-6,7-difluoro-19-hydroxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11E)-6,7-difluoro-19-hydroxy-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-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 166888617) is (11E)-6,7-difluoro-19-hydroxy-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-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-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 Cc1sccc1C1c2ccc(F)c(F)c2OC/C=C/CCCN2CN1n1ccc(=O)c(O)c1C2=O.
What is the InChIKey of (11E)-6,7-difluoro-19-hydroxy-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 MSDSBOREOSIOLH-HWKANZROSA-N. The full InChI is InChI=1S/C25H23F2N3O4S/c1-15-16(9-13-35-15)21-17-6-7-18(26)20(27)24(17)34-12-5-3-2-4-10-28-14-30(21)29-11-8-19(31)23(32)22(29)25(28)33/h3,5-9,11,13,21,32H,2,4,10,12,14H2,1H3/b5-3+.
What are the key properties of (11E)-6,7-difluoro-19-hydroxy-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-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 499.54 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-6,7-difluoro-19-hydroxy-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 166888617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).