(3R,8S)-6-(6-aminopyridine-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;formic acid

C29H30FN5O8 — CID 166600118

About (3R,8S)-6-(6-aminopyridine-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;formic acid

(3R,8S)-6-(6-aminopyridine-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;formic acid (PubChem CID 166600118) has the molecular formula C29H30FN5O8 and a molecular weight of 595.58 g/mol. Its IUPAC name is (3R,8S)-6-(6-aminopyridine-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;formic acid.

Molecular Properties

• Compound Name: (3R,8S)-6-(6-aminopyridine-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;formic acid
• PubChem CID: 166600118
• Molecular Formula: C29H30FN5O8
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.21
• IUPAC Name: (3R,8S)-6-(6-aminopyridine-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;formic acid
• SMILES: COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)c3cccc(N)n3)C[C@@H]1NC2=O.O=CO
• InChI: InChI=1S/C28H28FN5O6.CH2O2/c1-38-23-6-5-17-11-24(23)39-15-26(35)31-13-16-9-18(29)12-19(10-16)40-22-7-8-34(14-21(22)33-27(17)36)28(37)20-3-2-4-25(30)32-20;2-1-3/h2-6,9-12,21-22H,7-8,13-15H2,1H3,(H2,30,32)(H,31,35)(H,33,36);1H,(H,2,3)/t21-,22+;/m0./s1
• InChIKey: DQWDEPZZDQHVKW-UMIAIAFLSA-N
• XLogP: 1.61
• TPSA: 182.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-6-(6-aminopyridine-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;formic acid?

The IUPAC name of (3R,8S)-6-(6-aminopyridine-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;formic acid (CID 166600118) is (3R,8S)-6-(6-aminopyridine-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;formic acid.

What is the SMILES notation for (3R,8S)-6-(6-aminopyridine-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;formic acid?

The canonical SMILES for (3R,8S)-6-(6-aminopyridine-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;formic acid is COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)c3cccc(N)n3)C[C@@H]1NC2=O.O=CO.

What is the InChIKey of (3R,8S)-6-(6-aminopyridine-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;formic acid?

The InChIKey is DQWDEPZZDQHVKW-UMIAIAFLSA-N. The full InChI is InChI=1S/C28H28FN5O6.CH2O2/c1-38-23-6-5-17-11-24(23)39-15-26(35)31-13-16-9-18(29)12-19(10-16)40-22-7-8-34(14-21(22)33-27(17)36)28(37)20-3-2-4-25(30)32-20;2-1-3/h2-6,9-12,21-22H,7-8,13-15H2,1H3,(H2,30,32)(H,31,35)(H,33,36);1H,(H,2,3)/t21-,22+;/m0./s1.

What are the key properties of (3R,8S)-6-(6-aminopyridine-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;formic acid?

(3R,8S)-6-(6-aminopyridine-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;formic acid has a molecular weight of 595.58 g/mol, XLogP of 1.61, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-6-(6-aminopyridine-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;formic acid is sourced from PubChem (CID 166600118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).