2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide

C31H33FN4O7 — CID 138384407

About 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide

2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide (PubChem CID 138384407) has the molecular formula C31H33FN4O7 and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide.

Molecular Properties

• Compound Name: 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide
• PubChem CID: 138384407
• Molecular Formula: C31H33FN4O7
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.23
• IUPAC Name: 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide
• SMILES: COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(CC(N)=O)CC1)Oc1ccc(cc1)OCCNC2=O
• InChI: InChI=1S/C31H33FN4O7/c1-40-26-7-2-21-16-27(26)42-25-15-20(14-22(32)17-25)18-35-30(39)31(8-11-36(12-9-31)19-28(33)37)43-24-5-3-23(4-6-24)41-13-10-34-29(21)38/h2-7,14-17H,8-13,18-19H2,1H3,(H2,33,37)(H,34,38)(H,35,39)
• InChIKey: QLOMUBLPVCAFKL-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 141.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide?

The IUPAC name of 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide (CID 138384407) is 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide.

What is the SMILES notation for 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide?

The canonical SMILES for 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide is COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(CC(N)=O)CC1)Oc1ccc(cc1)OCCNC2=O.

What is the InChIKey of 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide?

The InChIKey is QLOMUBLPVCAFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O7/c1-40-26-7-2-21-16-27(26)42-25-15-20(14-22(32)17-25)18-35-30(39)31(8-11-36(12-9-31)19-28(33)37)43-24-5-3-23(4-6-24)41-13-10-34-29(21)38/h2-7,14-17H,8-13,18-19H2,1H3,(H2,33,37)(H,34,38)(H,35,39).

What are the key properties of 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide?

2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide has a molecular weight of 592.62 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide is sourced from PubChem (CID 138384407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).