(3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-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

C28H32FN3O7 — CID 164691483

About (3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-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-(oxane-4-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 164691483) has the molecular formula C28H32FN3O7 and a molecular weight of 541.58 g/mol. Its IUPAC name is (3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-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-(oxane-4-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: 164691483
• Molecular Formula: C28H32FN3O7
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.22
• IUPAC Name: (3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-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)C3CCOCC3)C[C@@H]1NC2=O
• InChI: InChI=1S/C28H32FN3O7/c1-36-24-3-2-19-12-25(24)38-16-26(33)30-14-17-10-20(29)13-21(11-17)39-23-4-7-32(15-22(23)31-27(19)34)28(35)18-5-8-37-9-6-18/h2-3,10-13,18,22-23H,4-9,14-16H2,1H3,(H,30,33)(H,31,34)/t22-,23+/m0/s1
• InChIKey: QHRLKRWNSJMHCE-XZOQPEGZSA-N
• XLogP: 2.05
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-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-(oxane-4-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 164691483) is (3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-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-(oxane-4-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-(oxane-4-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)C3CCOCC3)C[C@@H]1NC2=O.

What is the InChIKey of (3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-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 QHRLKRWNSJMHCE-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H32FN3O7/c1-36-24-3-2-19-12-25(24)38-16-26(33)30-14-17-10-20(29)13-21(11-17)39-23-4-7-32(15-22(23)31-27(19)34)28(35)18-5-8-37-9-6-18/h2-3,10-13,18,22-23H,4-9,14-16H2,1H3,(H,30,33)(H,31,34)/t22-,23+/m0/s1.

What are the key properties of (3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-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-(oxane-4-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 541.58 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-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 164691483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).