(9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione

C31H30FN7O6 — CID 169417086

About (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione

(9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione (PubChem CID 169417086) has the molecular formula C31H30FN7O6 and a molecular weight of 615.62 g/mol. Its IUPAC name is (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione.

Molecular Properties

• Compound Name: (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione
• PubChem CID: 169417086
• Molecular Formula: C31H30FN7O6
• Molecular Weight: 615.62 g/mol
• Exact Mass: 615.22
• IUPAC Name: (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione
• SMILES: COc1ccc2cc1-c1cccc(c1)OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)Cn3cnnn3)C[C@H]1NC2=O
• InChI: InChI=1S/C31H30FN7O6/c1-43-27-6-5-21-12-25(27)20-3-2-4-23(11-20)44-17-29(40)33-14-19-9-22(32)13-24(10-19)45-28-7-8-38(15-26(28)35-31(21)42)30(41)16-39-18-34-36-37-39/h2-6,9-13,18,26,28H,7-8,14-17H2,1H3,(H,33,40)(H,35,42)/t26-,28-/m1/s1
• InChIKey: YWFSPVBLURIWEV-IXCJQBJRSA-N
• XLogP: 1.97
• TPSA: 149.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione?

The IUPAC name of (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione (CID 169417086) is (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione.

What is the SMILES notation for (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione?

The canonical SMILES for (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione is COc1ccc2cc1-c1cccc(c1)OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)Cn3cnnn3)C[C@H]1NC2=O.

What is the InChIKey of (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione?

The InChIKey is YWFSPVBLURIWEV-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H30FN7O6/c1-43-27-6-5-21-12-25(27)20-3-2-4-23(11-20)44-17-29(40)33-14-19-9-22(32)13-24(10-19)45-28-7-8-38(15-26(28)35-31(21)42)30(41)16-39-18-34-36-37-39/h2-6,9-13,18,26,28H,7-8,14-17H2,1H3,(H,33,40)(H,35,42)/t26-,28-/m1/s1.

What are the key properties of (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione?

(9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione has a molecular weight of 615.62 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,14R)-18-fluoro-3-methoxy-11-[2-(tetrazol-1-yl)acetyl]-15,25-dioxa-8,11,22-triazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2,4,6(32),16,18,20(31),26,28-nonaene-7,23-dione is sourced from PubChem (CID 169417086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).