(3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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

C31H38FN5O6 — CID 170505185

About (3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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 170505185) has the molecular formula C31H38FN5O6 and a molecular weight of 595.67 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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: 170505185
• Molecular Formula: C31H38FN5O6
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.28
• IUPAC Name: (3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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(Cc3cn(CCO)nc3C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C31H38FN5O6/c1-20-23(17-37(35-20)9-10-38)16-36-8-7-27-26(18-36)34-31(40)19-42-29-13-21(3-5-28(29)41-2)4-6-30(39)33-15-22-11-24(32)14-25(12-22)43-27/h3,5,11-14,17,26-27,38H,4,6-10,15-16,18-19H2,1-2H3,(H,33,39)(H,34,40)/t26-,27-/m1/s1
• InChIKey: SZMUYCKAINXITG-KAYWLYCHSA-N
• XLogP: 2.11
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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 170505185) is (3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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(Cc3cn(CCO)nc3C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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 SZMUYCKAINXITG-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H38FN5O6/c1-20-23(17-37(35-20)9-10-38)16-36-8-7-27-26(18-36)34-31(40)19-42-29-13-21(3-5-28(29)41-2)4-6-30(39)33-15-22-11-24(32)14-25(12-22)43-27/h3,5,11-14,17,26-27,38H,4,6-10,15-16,18-19H2,1-2H3,(H,33,39)(H,34,40)/t26-,27-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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 595.67 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-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 170505185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).