(3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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

C29H32FN5O7 — CID 170502595

About (3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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 170502595) has the molecular formula C29H32FN5O7 and a molecular weight of 581.60 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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: 170502595
• Molecular Formula: C29H32FN5O7
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.23
• IUPAC Name: (3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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)Cc3nonc3C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C29H32FN5O7/c1-17-22(34-42-33-17)13-29(38)35-8-7-24-23(15-35)32-28(37)16-40-26-11-18(3-5-25(26)39-2)4-6-27(36)31-14-19-9-20(30)12-21(10-19)41-24/h3,5,9-12,23-24H,4,6-8,13-16H2,1-2H3,(H,31,36)(H,32,37)/t23-,24-/m1/s1
• InChIKey: AGTCJGFUSKAKLE-DNQXCXABSA-N
• XLogP: 1.87
• TPSA: 145.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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 170502595) is (3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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)Cc3nonc3C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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 AGTCJGFUSKAKLE-DNQXCXABSA-N. The full InChI is InChI=1S/C29H32FN5O7/c1-17-22(34-42-33-17)13-29(38)35-8-7-24-23(15-35)32-28(37)16-40-26-11-18(3-5-25(26)39-2)4-6-27(36)31-14-19-9-20(30)12-21(10-19)41-24/h3,5,9-12,23-24H,4,6-8,13-16H2,1-2H3,(H,31,36)(H,32,37)/t23-,24-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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 581.60 g/mol, XLogP of 1.87, 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-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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 170502595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).