(9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione

C30H28FN7O4 — CID 169421657

About (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione

(9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione (PubChem CID 169421657) has the molecular formula C30H28FN7O4 and a molecular weight of 569.60 g/mol. Its IUPAC name is (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione.

Molecular Properties

• Compound Name: (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione
• PubChem CID: 169421657
• Molecular Formula: C30H28FN7O4
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.22
• IUPAC Name: (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione
• SMILES: Nc1ccnc(N2CC[C@@H]3Oc4cc(F)cc(c4)CNC(=O)COc4cccc(c4)-c4cncc(c4)C(=O)N[C@@H]3C2)n1
• InChI: InChI=1S/C30H28FN7O4/c31-22-8-18-9-24(12-22)42-26-5-7-38(30-34-6-4-27(32)37-30)16-25(26)36-29(40)21-10-20(14-33-15-21)19-2-1-3-23(11-19)41-17-28(39)35-13-18/h1-4,6,8-12,14-15,25-26H,5,7,13,16-17H2,(H,35,39)(H,36,40)(H2,32,34,37)/t25-,26+/m1/s1
• InChIKey: JDLMEIUVAUFRQS-FTJBHMTQSA-N
• XLogP: 2.72
• TPSA: 144.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione?

The IUPAC name of (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione (CID 169421657) is (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione.

What is the SMILES notation for (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione?

The canonical SMILES for (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione is Nc1ccnc(N2CC[C@@H]3Oc4cc(F)cc(c4)CNC(=O)COc4cccc(c4)-c4cncc(c4)C(=O)N[C@@H]3C2)n1.

What is the InChIKey of (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione?

The InChIKey is JDLMEIUVAUFRQS-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H28FN7O4/c31-22-8-18-9-24(12-22)42-26-5-7-38(30-34-6-4-27(32)37-30)16-25(26)36-29(40)21-10-20(14-33-15-21)19-2-1-3-23(11-19)41-17-28(39)35-13-18/h1-4,6,8-12,14-15,25-26H,5,7,13,16-17H2,(H,35,39)(H,36,40)(H2,32,34,37)/t25-,26+/m1/s1.

What are the key properties of (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione?

(9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione has a molecular weight of 569.60 g/mol, XLogP of 2.72, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione is sourced from PubChem (CID 169421657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).