(3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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

C27H26FN5O7 — CID 164699786

About (3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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 164699786) has the molecular formula C27H26FN5O7 and a molecular weight of 551.53 g/mol. Its IUPAC name is (3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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: 164699786
• Molecular Formula: C27H26FN5O7
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.18
• IUPAC Name: (3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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(=O)[nH]n3)C[C@@H]1NC2=O
• InChI: InChI=1S/C27H26FN5O7/c1-38-22-4-2-16-10-23(22)39-14-25(35)29-12-15-8-17(28)11-18(9-15)40-21-6-7-33(13-20(21)30-26(16)36)27(37)19-3-5-24(34)32-31-19/h2-5,8-11,20-21H,6-7,12-14H2,1H3,(H,29,35)(H,30,36)(H,32,34)/t20-,21+/m0/s1
• InChIKey: ZGHFXIWLJJKMGC-LEWJYISDSA-N
• XLogP: 1.02
• TPSA: 151.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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 164699786) is (3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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(=O)[nH]n3)C[C@@H]1NC2=O.

What is the InChIKey of (3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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 ZGHFXIWLJJKMGC-LEWJYISDSA-N. The full InChI is InChI=1S/C27H26FN5O7/c1-38-22-4-2-16-10-23(22)39-14-25(35)29-12-15-8-17(28)11-18(9-15)40-21-6-7-33(13-20(21)30-26(16)36)27(37)19-3-5-24(34)32-31-19/h2-5,8-11,20-21H,6-7,12-14H2,1H3,(H,29,35)(H,30,36)(H,32,34)/t20-,21+/m0/s1.

What are the key properties of (3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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 551.53 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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 164699786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).