(3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-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

C27H27FN4O7 — CID 164694855

About (3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-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-(5-methyl-1,2-oxazole-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 164694855) has the molecular formula C27H27FN4O7 and a molecular weight of 538.53 g/mol. Its IUPAC name is (3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-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-(5-methyl-1,2-oxazole-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: 164694855
• Molecular Formula: C27H27FN4O7
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.19
• IUPAC Name: (3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-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)c3cc(C)on3)C[C@@H]1NC2=O
• InChI: InChI=1S/C27H27FN4O7/c1-15-7-20(31-39-15)27(35)32-6-5-22-21(13-32)30-26(34)17-3-4-23(36-2)24(10-17)37-14-25(33)29-12-16-8-18(28)11-19(9-16)38-22/h3-4,7-11,21-22H,5-6,12-14H2,1-2H3,(H,29,33)(H,30,34)/t21-,22+/m0/s1
• InChIKey: UGLQWGBXXYUCGP-FCHUYYIVSA-N
• XLogP: 2.23
• TPSA: 132.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-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-(5-methyl-1,2-oxazole-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 164694855) is (3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-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-(5-methyl-1,2-oxazole-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-(5-methyl-1,2-oxazole-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)c3cc(C)on3)C[C@@H]1NC2=O.

What is the InChIKey of (3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-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 UGLQWGBXXYUCGP-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H27FN4O7/c1-15-7-20(31-39-15)27(35)32-6-5-22-21(13-32)30-26(34)17-3-4-23(36-2)24(10-17)37-14-25(33)29-12-16-8-18(28)11-19(9-16)38-22/h3-4,7-11,21-22H,5-6,12-14H2,1-2H3,(H,29,33)(H,30,34)/t21-,22+/m0/s1.

What are the key properties of (3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-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-(5-methyl-1,2-oxazole-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 538.53 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-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 164694855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).