(3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C25H26FN5O5S — CID 164693169

About (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 164693169) has the molecular formula C25H26FN5O5S and a molecular weight of 527.58 g/mol. Its IUPAC name is (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• PubChem CID: 164693169
• Molecular Formula: C25H26FN5O5S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.16
• IUPAC Name: (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(c3nc(C)ns3)C[C@@H]1NC2=O
• InChI: InChI=1S/C25H26FN5O5S/c1-14-28-25(37-30-14)31-6-5-20-19(12-31)29-24(33)16-3-4-21(34-2)22(9-16)35-13-23(32)27-11-15-7-17(26)10-18(8-15)36-20/h3-4,7-10,19-20H,5-6,11-13H2,1-2H3,(H,27,32)(H,29,33)/t19-,20+/m0/s1
• InChIKey: GSUUDSWKRHCODA-VQTJNVASSA-N
• XLogP: 2.46
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The IUPAC name of (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 164693169) is (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(c3nc(C)ns3)C[C@@H]1NC2=O.

What is the InChIKey of (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The InChIKey is GSUUDSWKRHCODA-VQTJNVASSA-N. The full InChI is InChI=1S/C25H26FN5O5S/c1-14-28-25(37-30-14)31-6-5-20-19(12-31)29-24(33)16-3-4-21(34-2)22(9-16)35-13-23(32)27-11-15-7-17(26)10-18(8-15)36-20/h3-4,7-10,19-20H,5-6,11-13H2,1-2H3,(H,27,32)(H,29,33)/t19-,20+/m0/s1.

What are the key properties of (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

(3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 527.58 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 164693169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).