2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide

C30H35FN6O6 — CID 171386070

About 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide

2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide (PubChem CID 171386070) has the molecular formula C30H35FN6O6 and a molecular weight of 594.64 g/mol. Its IUPAC name is 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide
• PubChem CID: 171386070
• Molecular Formula: C30H35FN6O6
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(CC(=O)Nc3ccn(C)n3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C30H35FN6O6/c1-36-9-8-27(35-36)34-29(39)17-37-10-7-24-23(16-37)33-30(40)18-42-26-13-19(3-5-25(26)41-2)4-6-28(38)32-15-20-11-21(31)14-22(12-20)43-24/h3,5,8-9,11-14,23-24H,4,6-7,10,15-18H2,1-2H3,(H,32,38)(H,33,40)(H,34,35,39)/t23-,24-/m1/s1
• InChIKey: GJKYRNXNHODLDI-DNQXCXABSA-N
• XLogP: 1.79
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide?

The IUPAC name of 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide (CID 171386070) is 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide.

What is the SMILES notation for 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide?

The canonical SMILES for 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide is COc1ccc2cc1OCC(=O)N[C@@H]1CN(CC(=O)Nc3ccn(C)n3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide?

The InChIKey is GJKYRNXNHODLDI-DNQXCXABSA-N. The full InChI is InChI=1S/C30H35FN6O6/c1-36-9-8-27(35-36)34-29(39)17-37-10-7-24-23(16-37)33-30(40)18-42-26-13-19(3-5-25(26)41-2)4-6-28(38)32-15-20-11-21(31)14-22(12-20)43-24/h3,5,8-9,11-14,23-24H,4,6-7,10,15-18H2,1-2H3,(H,32,38)(H,33,40)(H,34,35,39)/t23-,24-/m1/s1.

What are the key properties of 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide?

2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide has a molecular weight of 594.64 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 171386070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).