(3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-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

C36H36FN5O6 — CID 170503549

About (3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-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-(2-methyl-4-phenylpyrimidine-5-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 170503549) has the molecular formula C36H36FN5O6 and a molecular weight of 653.71 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-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-(2-methyl-4-phenylpyrimidine-5-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: 170503549
• Molecular Formula: C36H36FN5O6
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.26
• IUPAC Name: (3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-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)c3cnc(C)nc3-c3ccccc3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C36H36FN5O6/c1-22-38-19-28(35(40-22)25-6-4-3-5-7-25)36(45)42-13-12-30-29(20-42)41-34(44)21-47-32-16-23(8-10-31(32)46-2)9-11-33(43)39-18-24-14-26(37)17-27(15-24)48-30/h3-8,10,14-17,19,29-30H,9,11-13,18,20-21H2,1-2H3,(H,39,43)(H,41,44)/t29-,30-/m1/s1
• InChIKey: BVAJDGAFCKXVOV-LOYHVIPDSA-N
• XLogP: 4.02
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-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-(2-methyl-4-phenylpyrimidine-5-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 170503549) is (3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-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-(2-methyl-4-phenylpyrimidine-5-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-(2-methyl-4-phenylpyrimidine-5-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)c3cnc(C)nc3-c3ccccc3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-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 BVAJDGAFCKXVOV-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H36FN5O6/c1-22-38-19-28(35(40-22)25-6-4-3-5-7-25)36(45)42-13-12-30-29(20-42)41-34(44)21-47-32-16-23(8-10-31(32)46-2)9-11-33(43)39-18-24-14-26(37)17-27(15-24)48-30/h3-8,10,14-17,19,29-30H,9,11-13,18,20-21H2,1-2H3,(H,39,43)(H,41,44)/t29-,30-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-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-(2-methyl-4-phenylpyrimidine-5-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 653.71 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-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 170503549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).