(3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-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

C32H35FN4O6 — CID 169421572

About (3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-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-(3-pyridin-3-ylpropanoyl)-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 169421572) has the molecular formula C32H35FN4O6 and a molecular weight of 590.65 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-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-(3-pyridin-3-ylpropanoyl)-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: 169421572
• Molecular Formula: C32H35FN4O6
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.25
• IUPAC Name: (3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-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)CCc3cccnc3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C32H35FN4O6/c1-41-28-7-4-21-5-8-30(38)35-18-23-13-24(33)16-25(14-23)43-27-10-12-37(32(40)9-6-22-3-2-11-34-17-22)19-26(27)36-31(39)20-42-29(28)15-21/h2-4,7,11,13-17,26-27H,5-6,8-10,12,18-20H2,1H3,(H,35,38)(H,36,39)/t26-,27-/m1/s1
• InChIKey: GYNKUNUVJSSAHX-KAYWLYCHSA-N
• XLogP: 2.97
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-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-(3-pyridin-3-ylpropanoyl)-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 169421572) is (3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-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-(3-pyridin-3-ylpropanoyl)-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-(3-pyridin-3-ylpropanoyl)-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)CCc3cccnc3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-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 GYNKUNUVJSSAHX-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H35FN4O6/c1-41-28-7-4-21-5-8-30(38)35-18-23-13-24(33)16-25(14-23)43-27-10-12-37(32(40)9-6-22-3-2-11-34-17-22)19-26(27)36-31(39)20-42-29(28)15-21/h2-4,7,11,13-17,26-27H,5-6,8-10,12,18-20H2,1H3,(H,35,38)(H,36,39)/t26-,27-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-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-(3-pyridin-3-ylpropanoyl)-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 590.65 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-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 169421572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).