(3R,8S)-6-(5-chloropyridine-2-carbonyl)-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

C28H26ClFN4O6 — CID 163314475

About (3R,8S)-6-(5-chloropyridine-2-carbonyl)-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-(5-chloropyridine-2-carbonyl)-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 163314475) has the molecular formula C28H26ClFN4O6 and a molecular weight of 568.99 g/mol. Its IUPAC name is (3R,8S)-6-(5-chloropyridine-2-carbonyl)-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-(5-chloropyridine-2-carbonyl)-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: 163314475
• Molecular Formula: C28H26ClFN4O6
• Molecular Weight: 568.99 g/mol
• Exact Mass: 568.15
• IUPAC Name: (3R,8S)-6-(5-chloropyridine-2-carbonyl)-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)c3ccc(Cl)cn3)C[C@@H]1NC2=O
• InChI: InChI=1S/C28H26ClFN4O6/c1-38-24-5-2-17-10-25(24)39-15-26(35)32-12-16-8-19(30)11-20(9-16)40-23-6-7-34(14-22(23)33-27(17)36)28(37)21-4-3-18(29)13-31-21/h2-5,8-11,13,22-23H,6-7,12,14-15H2,1H3,(H,32,35)(H,33,36)/t22-,23+/m0/s1
• InChIKey: RHIWRBGADGOJII-XZOQPEGZSA-N
• XLogP: 2.98
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.99
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-6-(5-chloropyridine-2-carbonyl)-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-(5-chloropyridine-2-carbonyl)-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 163314475) is (3R,8S)-6-(5-chloropyridine-2-carbonyl)-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-(5-chloropyridine-2-carbonyl)-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-(5-chloropyridine-2-carbonyl)-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)c3ccc(Cl)cn3)C[C@@H]1NC2=O.

What is the InChIKey of (3R,8S)-6-(5-chloropyridine-2-carbonyl)-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 RHIWRBGADGOJII-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H26ClFN4O6/c1-38-24-5-2-17-10-25(24)39-15-26(35)32-12-16-8-19(30)11-20(9-16)40-23-6-7-34(14-22(23)33-27(17)36)28(37)21-4-3-18(29)13-31-21/h2-5,8-11,13,22-23H,6-7,12,14-15H2,1H3,(H,32,35)(H,33,36)/t22-,23+/m0/s1.

What are the key properties of (3R,8S)-6-(5-chloropyridine-2-carbonyl)-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-(5-chloropyridine-2-carbonyl)-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 568.99 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-6-(5-chloropyridine-2-carbonyl)-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 163314475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).