methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate

C33H36FN3O7 — CID 171388315

About methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate

methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate (PubChem CID 171388315) has the molecular formula C33H36FN3O7 and a molecular weight of 605.66 g/mol. Its IUPAC name is methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate
• PubChem CID: 171388315
• Molecular Formula: C33H36FN3O7
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.25
• IUPAC Name: methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(CN2CC[C@H]3Oc4cc(F)cc(c4)CNC(=O)CCc4ccc(OC)c(c4)OCC(=O)N[C@@H]3C2)c1
• InChI: InChI=1S/C33H36FN3O7/c1-41-29-8-6-21-7-9-31(38)35-17-23-13-25(34)16-26(14-23)44-28-10-11-37(18-22-4-3-5-24(12-22)33(40)42-2)19-27(28)36-32(39)20-43-30(29)15-21/h3-6,8,12-16,27-28H,7,9-11,17-20H2,1-2H3,(H,35,38)(H,36,39)/t27-,28-/m1/s1
• InChIKey: PPBGLDLAVIGKCH-VSGBNLITSA-N
• XLogP: 3.40
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate (CID 171388315) is methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate.

What is the SMILES notation for methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate?

The canonical SMILES for methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate is COC(=O)c1cccc(CN2CC[C@H]3Oc4cc(F)cc(c4)CNC(=O)CCc4ccc(OC)c(c4)OCC(=O)N[C@@H]3C2)c1.

What is the InChIKey of methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate?

The InChIKey is PPBGLDLAVIGKCH-VSGBNLITSA-N. The full InChI is InChI=1S/C33H36FN3O7/c1-41-29-8-6-21-7-9-31(38)35-17-23-13-25(34)16-26(14-23)44-28-10-11-37(18-22-4-3-5-24(12-22)33(40)42-2)19-27(28)36-32(39)20-43-30(29)15-21/h3-6,8,12-16,27-28H,7,9-11,17-20H2,1-2H3,(H,35,38)(H,36,39)/t27-,28-/m1/s1.

What are the key properties of methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate?

methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate has a molecular weight of 605.66 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaen-6-yl]methyl]benzoate is sourced from PubChem (CID 171388315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).