(16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C31H38FN7O2 — CID 25154520

About (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 25154520) has the molecular formula C31H38FN7O2 and a molecular weight of 559.69 g/mol. Its IUPAC name is (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

• Compound Name: (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
• PubChem CID: 25154520
• Molecular Formula: C31H38FN7O2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.31
• IUPAC Name: (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
• SMILES: Fc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1N1CCN(CCN3CCCC3)CC1)N2
• InChI: InChI=1S/C31H38FN7O2/c32-27-22-34-31-35-26-6-7-28(39-16-14-38(15-17-39)13-12-37-10-2-3-11-37)25(20-26)23-40-18-4-1-5-19-41-29-21-24(8-9-33-29)30(27)36-31/h1,4,6-9,20-22H,2-3,5,10-19,23H2,(H,34,35,36)/b4-1+
• InChIKey: JSPYSWXBQKELHZ-DAFODLJHSA-N
• XLogP: 4.49
• TPSA: 78.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

The IUPAC name of (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 25154520) is (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

What is the SMILES notation for (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

The canonical SMILES for (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is Fc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1N1CCN(CCN3CCCC3)CC1)N2.

What is the InChIKey of (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

The InChIKey is JSPYSWXBQKELHZ-DAFODLJHSA-N. The full InChI is InChI=1S/C31H38FN7O2/c32-27-22-34-31-35-26-6-7-28(39-16-14-38(15-17-39)13-12-37-10-2-3-11-37)25(20-26)23-40-18-4-1-5-19-41-29-21-24(8-9-33-29)30(27)36-31/h1,4,6-9,20-22H,2-3,5,10-19,23H2,(H,34,35,36)/b4-1+.

What are the key properties of (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

(16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 559.69 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 25154520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).