(3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-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

C30H31FN4O6 — CID 169419874

About (3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-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 169419874) has the molecular formula C30H31FN4O6 and a molecular weight of 562.60 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-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: 169419874
• Molecular Formula: C30H31FN4O6
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.22
• IUPAC Name: (3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-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)c3cccnc3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C30H31FN4O6/c1-39-26-6-4-19-5-7-28(36)33-15-20-11-22(31)14-23(12-20)41-25-8-10-35(30(38)21-3-2-9-32-16-21)17-24(25)34-29(37)18-40-27(26)13-19/h2-4,6,9,11-14,16,24-25H,5,7-8,10,15,17-18H2,1H3,(H,33,36)(H,34,37)/t24-,25-/m1/s1
• InChIKey: UMCUYPCKJSYWCF-JWQCQUIFSA-N
• XLogP: 2.65
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	2.65
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-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-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 169419874) is (3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-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)c3cccnc3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-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 UMCUYPCKJSYWCF-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H31FN4O6/c1-39-26-6-4-19-5-7-28(36)33-15-20-11-22(31)14-23(12-20)41-25-8-10-35(30(38)21-3-2-9-32-16-21)17-24(25)34-29(37)18-40-27(26)13-19/h2-4,6,9,11-14,16,24-25H,5,7-8,10,15,17-18H2,1H3,(H,33,36)(H,34,37)/t24-,25-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-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 562.60 g/mol, XLogP of 2.65, 2 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-(pyridine-3-carbonyl)-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 169419874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).