(3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

C31H32FN5O6S — CID 169421478

About (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

(3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (PubChem CID 169421478) has the molecular formula C31H32FN5O6S and a molecular weight of 621.69 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.

Molecular Properties

• Compound Name: (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
• PubChem CID: 169421478
• Molecular Formula: C31H32FN5O6S
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.21
• IUPAC Name: (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)Cc3cn4ccsc4n3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C31H32FN5O6S/c1-41-26-4-2-19-3-5-28(38)33-15-20-10-21(32)13-23(11-20)43-25-6-7-36(17-24(25)35-29(39)18-42-27(26)12-19)30(40)14-22-16-37-8-9-44-31(37)34-22/h2,4,8-13,16,24-25H,3,5-7,14-15,17-18H2,1H3,(H,33,38)(H,35,39)/t24-,25-/m1/s1
• InChIKey: DTLLKAJTJUZWKR-JWQCQUIFSA-N
• XLogP: 2.89
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

The IUPAC name of (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (CID 169421478) is (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.

What is the SMILES notation for (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

The canonical SMILES for (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)Cc3cn4ccsc4n3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

The InChIKey is DTLLKAJTJUZWKR-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H32FN5O6S/c1-41-26-4-2-19-3-5-28(38)33-15-20-10-21(32)13-23(11-20)43-25-6-7-36(17-24(25)35-29(39)18-42-27(26)12-19)30(40)14-22-16-37-8-9-44-31(37)34-22/h2,4,8-13,16,24-25H,3,5-7,14-15,17-18H2,1H3,(H,33,38)(H,35,39)/t24-,25-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

(3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione has a molecular weight of 621.69 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is sourced from PubChem (CID 169421478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).