(3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-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

C29H29FN6O6 — CID 164689767

About (3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-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-(1-methylimidazo[2,1-e]pyrazole-7-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 164689767) has the molecular formula C29H29FN6O6 and a molecular weight of 576.59 g/mol. Its IUPAC name is (3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-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-(1-methylimidazo[2,1-e]pyrazole-7-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: 164689767
• Molecular Formula: C29H29FN6O6
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.21
• IUPAC Name: (3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-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)c3cnn4ccn(C)c34)C[C@@H]1NC2=O
• InChI: InChI=1S/C29H29FN6O6/c1-34-7-8-36-28(34)21(14-32-36)29(39)35-6-5-23-22(15-35)33-27(38)18-3-4-24(40-2)25(11-18)41-16-26(37)31-13-17-9-19(30)12-20(10-17)42-23/h3-4,7-12,14,22-23H,5-6,13,15-16H2,1-2H3,(H,31,37)(H,33,38)/t22-,23+/m0/s1
• InChIKey: LAIQHURUKZFWMQ-XZOQPEGZSA-N
• XLogP: 1.92
• TPSA: 128.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-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-(1-methylimidazo[2,1-e]pyrazole-7-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 164689767) is (3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-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-(1-methylimidazo[2,1-e]pyrazole-7-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-(1-methylimidazo[2,1-e]pyrazole-7-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)c3cnn4ccn(C)c34)C[C@@H]1NC2=O.

What is the InChIKey of (3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-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 LAIQHURUKZFWMQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H29FN6O6/c1-34-7-8-36-28(34)21(14-32-36)29(39)35-6-5-23-22(15-35)33-27(38)18-3-4-24(40-2)25(11-18)41-16-26(37)31-13-17-9-19(30)12-20(10-17)42-23/h3-4,7-12,14,22-23H,5-6,13,15-16H2,1-2H3,(H,31,37)(H,33,38)/t22-,23+/m0/s1.

What are the key properties of (3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-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-(1-methylimidazo[2,1-e]pyrazole-7-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 576.59 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-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 164689767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).