(3R,8R)-25-fluoro-14-methoxy-6-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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

C36H40FN5O6 — CID 170505382

About (3R,8R)-25-fluoro-14-methoxy-6-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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 170505382) has the molecular formula C36H40FN5O6 and a molecular weight of 657.74 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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: 170505382
• Molecular Formula: C36H40FN5O6
• Molecular Weight: 657.74 g/mol
• Exact Mass: 657.30
• IUPAC Name: (3R,8R)-25-fluoro-14-methoxy-6-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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: COc1ccc(CN2CC[C@H]3Oc4cc(F)cc(c4)CNC(=O)CCc4ccc(OC)c(c4)OCC(=O)N[C@@H]3C2)cc1Cn1cccn1
• InChI: InChI=1S/C36H40FN5O6/c1-45-31-7-5-25(14-27(31)21-42-12-3-11-39-42)20-41-13-10-32-30(22-41)40-36(44)23-47-34-17-24(4-8-33(34)46-2)6-9-35(43)38-19-26-15-28(37)18-29(16-26)48-32/h3-5,7-8,11-12,14-18,30,32H,6,9-10,13,19-23H2,1-2H3,(H,38,43)(H,40,44)/t30-,32-/m1/s1
• InChIKey: LNFWIXKVHXSKFO-XLJNKUFUSA-N
• XLogP: 3.87
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.74
LogP ≤ 5	3.87
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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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 170505382) is (3R,8R)-25-fluoro-14-methoxy-6-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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 COc1ccc(CN2CC[C@H]3Oc4cc(F)cc(c4)CNC(=O)CCc4ccc(OC)c(c4)OCC(=O)N[C@@H]3C2)cc1Cn1cccn1.

What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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 LNFWIXKVHXSKFO-XLJNKUFUSA-N. The full InChI is InChI=1S/C36H40FN5O6/c1-45-31-7-5-25(14-27(31)21-42-12-3-11-39-42)20-41-13-10-32-30(22-41)40-36(44)23-47-34-17-24(4-8-33(34)46-2)6-9-35(43)38-19-26-15-28(37)18-29(16-26)48-32/h3-5,7-8,11-12,14-18,30,32H,6,9-10,13,19-23H2,1-2H3,(H,38,43)(H,40,44)/t30-,32-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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 657.74 g/mol, XLogP of 3.87, 6 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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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 170505382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).