N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C50H53F2IN10O2 — CID 157283172

About N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 157283172) has the molecular formula C50H53F2IN10O2 and a molecular weight of 990.94 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 157283172
• Molecular Formula: C50H53F2IN10O2
• Molecular Weight: 990.94 g/mol
• Exact Mass: 990.34
• IUPAC Name: N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: C#CC(C)(C)OCCN(C)C.CCN(CC)CCOC(C)(C)C#Cc1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I
• InChI: InChI=1S/C26H28FN5O.C15H8FIN4.C9H17NO/c1-5-32(6-2)12-13-33-26(3,4)10-9-19-21(27)16-30-25-24(19)20-14-22(29-17-23(20)31-25)18-8-7-11-28-15-18;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8;1-6-9(2,3)11-8-7-10(4)5/h7-8,11,14-17H,5-6,12-13H2,1-4H3,(H,30,31);1-7H,(H,20,21);1H,7-8H2,2-5H3
• InChIKey: AZXKZHZXIGVHPD-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 133.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.94
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The IUPAC name of N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 157283172) is N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

What is the SMILES notation for N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The canonical SMILES for N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is C#CC(C)(C)OCCN(C)C.CCN(CC)CCOC(C)(C)C#Cc1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I.

What is the InChIKey of N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The InChIKey is AZXKZHZXIGVHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O.C15H8FIN4.C9H17NO/c1-5-32(6-2)12-13-33-26(3,4)10-9-19-21(27)16-30-25-24(19)20-14-22(29-17-23(20)31-25)18-8-7-11-28-15-18;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8;1-6-9(2,3)11-8-7-10(4)5/h7-8,11,14-17H,5-6,12-13H2,1-4H3,(H,30,31);1-7H,(H,20,21);1H,7-8H2,2-5H3.

What are the key properties of N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 990.94 g/mol, XLogP of 9.69, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-yl]oxyethanamine;N,N-dimethyl-2-(2-methylbut-3-yn-2-yloxy)ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 157283172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).