(2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

C23H19F2N3O4S — CID 166764911

IUPAC(2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
SMILESCc1csc([C@@H]2c3ccc(F)c(F)c3OC/C=C\CN3CN2n2ccc(=O)c(O)c2C3=O)c1
InChIInChI=1S/C23H19F2N3O4S/c1-13-10-17(33-11-13)19-14-4-5-15(24)18(25)22(14)32-9-3-2-7-26-12-28(19)27-8-6-16(29)21(30)20(27)23(26)31/h2-6,8,10-11,19,30H,7,9,12H2,1H3/b3-2-/t19-/m0/s1
InChIKeyPUPVNPHLNXTWDA-AXMVSILFSA-N
MW471.49 g/mol
LogP3.29
Rot. Bonds1

About (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

(2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (PubChem CID 166764911) has the molecular formula C23H19F2N3O4S and a molecular weight of 471.49 g/mol. Its IUPAC name is (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

Molecular Properties

Compound Name(2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
PubChem CID166764911
Molecular FormulaC23H19F2N3O4S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name(2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
SMILESCc1csc([C@@H]2c3ccc(F)c(F)c3OC/C=C\CN3CN2n2ccc(=O)c(O)c2C3=O)c1
InChIInChI=1S/C23H19F2N3O4S/c1-13-10-17(33-11-13)19-14-4-5-15(24)18(25)22(14)32-9-3-2-7-26-12-28(19)27-8-6-16(29)21(30)20(27)23(26)31/h2-6,8,10-11,19,30H,7,9,12H2,1H3/b3-2-/t19-/m0/s1
InChIKeyPUPVNPHLNXTWDA-AXMVSILFSA-N
XLogP3.29
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The IUPAC name of (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (CID 166764911) is (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.
What is the SMILES notation for (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The canonical SMILES for (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is Cc1csc([C@@H]2c3ccc(F)c(F)c3OC/C=C\CN3CN2n2ccc(=O)c(O)c2C3=O)c1.
What is the InChIKey of (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The InChIKey is PUPVNPHLNXTWDA-AXMVSILFSA-N. The full InChI is InChI=1S/C23H19F2N3O4S/c1-13-10-17(33-11-13)19-14-4-5-15(24)18(25)22(14)32-9-3-2-7-26-12-28(19)27-8-6-16(29)21(30)20(27)23(26)31/h2-6,8,10-11,19,30H,7,9,12H2,1H3/b3-2-/t19-/m0/s1.
What are the key properties of (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
(2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione has a molecular weight of 471.49 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is sourced from PubChem (CID 166764911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).