13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]

C40H28F2N8 — CID 123567929

About 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]

13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene] (PubChem CID 123567929) has the molecular formula C40H28F2N8 and a molecular weight of 658.72 g/mol. Its IUPAC name is 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene].

Molecular Properties

• Compound Name: 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]
• PubChem CID: 123567929
• Molecular Formula: C40H28F2N8
• Molecular Weight: 658.72 g/mol
• Exact Mass: 658.24
• IUPAC Name: 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]
• SMILES: Fc1ccc(N2c3nccnc3N3c4ccc(F)cc4C4(CCc5cc6ccc5N5c7nccnc7N7c8ccc(cc8)CC4(C6)C75)C23)cc1
• InChI: InChI=1S/C40H28F2N8/c41-26-4-9-29(10-5-26)48-34-36(46-18-16-44-34)50-32-12-6-27(42)20-30(32)40(38(48)50)14-13-25-19-24-3-11-31(25)49-35-33(43-15-17-45-35)47-28-7-1-23(2-8-28)21-39(40,22-24)37(47)49/h1-12,15-20,37-38H,13-14,21-22H2
• InChIKey: VZDXCEJAGWFVSM-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 64.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.72
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]?

The IUPAC name of 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene] (CID 123567929) is 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene].

What is the SMILES notation for 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]?

The canonical SMILES for 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene] is Fc1ccc(N2c3nccnc3N3c4ccc(F)cc4C4(CCc5cc6ccc5N5c7nccnc7N7c8ccc(cc8)CC4(C6)C75)C23)cc1.

What is the InChIKey of 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]?

The InChIKey is VZDXCEJAGWFVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F2N8/c41-26-4-9-29(10-5-26)48-34-36(46-18-16-44-34)50-32-12-6-27(42)20-30(32)40(38(48)50)14-13-25-19-24-3-11-31(25)49-35-33(43-15-17-45-35)47-28-7-1-23(2-8-28)21-39(40,22-24)37(47)49/h1-12,15-20,37-38H,13-14,21-22H2.

What are the key properties of 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]?

13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene] has a molecular weight of 658.72 g/mol, XLogP of 7.77, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene] is sourced from PubChem (CID 123567929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).