(3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione

C28H32FN3O8S — CID 169412774

About (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione

(3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione (PubChem CID 169412774) has the molecular formula C28H32FN3O8S and a molecular weight of 589.64 g/mol. Its IUPAC name is (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
• PubChem CID: 169412774
• Molecular Formula: C28H32FN3O8S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.19
• IUPAC Name: (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)C3CCS(=O)(=O)CC3)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O
• InChI: InChI=1S/C28H32FN3O8S/c1-38-24-3-2-19-12-25(24)39-16-26(33)31-22-15-32(28(35)18-5-8-41(36,37)9-6-18)7-4-23(22)40-21-11-17(10-20(29)13-21)14-30-27(19)34/h2-3,10-13,18,22-23H,4-9,14-16H2,1H3,(H,30,34)(H,31,33)/t22-,23+/m1/s1
• InChIKey: DBULEBIHFBMYEO-PKTZIBPZSA-N
• XLogP: 1.45
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The IUPAC name of (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione (CID 169412774) is (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)C3CCS(=O)(=O)CC3)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O.

What is the InChIKey of (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The InChIKey is DBULEBIHFBMYEO-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H32FN3O8S/c1-38-24-3-2-19-12-25(24)39-16-26(33)31-22-15-32(28(35)18-5-8-41(36,37)9-6-18)7-4-23(22)40-21-11-17(10-20(29)13-21)14-30-27(19)34/h2-3,10-13,18,22-23H,4-9,14-16H2,1H3,(H,30,34)(H,31,33)/t22-,23+/m1/s1.

What are the key properties of (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

(3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione has a molecular weight of 589.64 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-6-(1,1-dioxothiane-4-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 169412774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).