(3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C30H28F3N3O6 — CID 164699151

About (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 164699151) has the molecular formula C30H28F3N3O6 and a molecular weight of 583.56 g/mol. Its IUPAC name is (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• PubChem CID: 164699151
• Molecular Formula: C30H28F3N3O6
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.19
• IUPAC Name: (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)Cc3ccc(F)cc3F)C[C@@H]1NC2=O
• InChI: InChI=1S/C30H28F3N3O6/c1-40-26-5-3-19-10-27(26)41-16-28(37)34-14-17-8-21(32)12-22(9-17)42-25-6-7-36(15-24(25)35-30(19)39)29(38)11-18-2-4-20(31)13-23(18)33/h2-5,8-10,12-13,24-25H,6-7,11,14-16H2,1H3,(H,34,37)(H,35,39)/t24-,25+/m0/s1
• InChIKey: ZGLZJCRDOZCFNB-LOSJGSFVSA-N
• XLogP: 3.14
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The IUPAC name of (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 164699151) is (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)Cc3ccc(F)cc3F)C[C@@H]1NC2=O.

What is the InChIKey of (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The InChIKey is ZGLZJCRDOZCFNB-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H28F3N3O6/c1-40-26-5-3-19-10-27(26)41-16-28(37)34-14-17-8-21(32)12-22(9-17)42-25-6-7-36(15-24(25)35-30(19)39)29(38)11-18-2-4-20(31)13-23(18)33/h2-5,8-10,12-13,24-25H,6-7,11,14-16H2,1H3,(H,34,37)(H,35,39)/t24-,25+/m0/s1.

What are the key properties of (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

(3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 583.56 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 164699151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).