(2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-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

C22H17F2N3O4S — CID 166764905

IUPAC(2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-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
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C/C=C\COc1c(ccc(F)c1F)[C@H]2c1cccs1
InChIInChI=1S/C22H17F2N3O4S/c23-14-6-5-13-18(16-4-3-11-32-16)27-12-25(8-1-2-10-31-21(13)17(14)24)22(30)19-20(29)15(28)7-9-26(19)27/h1-7,9,11,18,29H,8,10,12H2/b2-1-/t18-/m0/s1
InChIKeyRUBJBVHXWIDTBN-LPQSXRFUSA-N
MW457.46 g/mol
LogP2.98
Rot. Bonds1

About (2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-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-thiophen-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 166764905) has the molecular formula C22H17F2N3O4S and a molecular weight of 457.46 g/mol. Its IUPAC name is (2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-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-thiophen-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 CID166764905
Molecular FormulaC22H17F2N3O4S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name(2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-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
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C/C=C\COc1c(ccc(F)c1F)[C@H]2c1cccs1
InChIInChI=1S/C22H17F2N3O4S/c23-14-6-5-13-18(16-4-3-11-32-16)27-12-25(8-1-2-10-31-21(13)17(14)24)22(30)19-20(29)15(28)7-9-26(19)27/h1-7,9,11,18,29H,8,10,12H2/b2-1-/t18-/m0/s1
InChIKeyRUBJBVHXWIDTBN-LPQSXRFUSA-N
XLogP2.98
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.98
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-thiophen-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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Related Compounds

(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
(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
(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
(2R,11E)-7-chloro-17-hydroxy-2-phenyl-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 167028060
(11Z)-6,7-difluoro-17-hydroxy-2-phenyl-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;(11E)-13-ethyl-7-fluoro-17-hydroxy-2-phenyl-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;(11E)-13-ethyl-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione;(11Z)-7-fluoro-17-hydroxy-2-phenyl-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;(11Z)-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
CID 164952553
(2S)-2-(2-cyclopropylphenyl)-6,7-difluoro-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 147125696
(2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
CID 164607663
(2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;(2R,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
CID 165110363
(2S,11E)-6,7-difluoro-17-hydroxy-2-pyridin-2-ylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
CID 164741438
(2R,11E,13R)-7-fluoro-17-hydroxy-13-methyl-2-phenyl-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 149376309
(2S,11E,13R)-7-fluoro-17-hydroxy-13-methyl-2-phenyl-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 164607628
(11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
CID 156901050

Frequently Asked Questions

What is the IUPAC name of (2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-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-thiophen-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 166764905) is (2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-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-thiophen-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-thiophen-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 O=C1c2c(O)c(=O)ccn2N2CN1C/C=C\COc1c(ccc(F)c1F)[C@H]2c1cccs1.
What is the InChIKey of (2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-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 RUBJBVHXWIDTBN-LPQSXRFUSA-N. The full InChI is InChI=1S/C22H17F2N3O4S/c23-14-6-5-13-18(16-4-3-11-32-16)27-12-25(8-1-2-10-31-21(13)17(14)24)22(30)19-20(29)15(28)7-9-26(19)27/h1-7,9,11,18,29H,8,10,12H2/b2-1-/t18-/m0/s1.
What are the key properties of (2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-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-thiophen-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 457.46 g/mol, XLogP of 2.98, 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-thiophen-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 166764905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).