ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid

C65H55BF3IN12O7 — CID 159520093

About ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid

ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid (PubChem CID 159520093) has the molecular formula C65H55BF3IN12O7 and a molecular weight of 1310.94 g/mol. Its IUPAC name is ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid.

Molecular Properties

• Compound Name: ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid
• PubChem CID: 159520093
• Molecular Formula: C65H55BF3IN12O7
• Molecular Weight: 1310.94 g/mol
• Exact Mass: 1310.34
• IUPAC Name: ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid
• SMILES: CC(=O)/C=C/c1c(F)cnc2c1c1cc(-c3cccnc3)ncc1n2C.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.Cn1c2cnc(-c3cccnc3)cc2c2c(I)c(F)cnc21.O=C(O)/C=C/c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
• InChI: InChI=1S/C20H15FN4O.C18H11FN4O2.C16H10FIN4.C11H19BO4/c1-12(26)5-6-14-16(21)10-24-20-19(14)15-8-17(13-4-3-7-22-9-13)23-11-18(15)25(20)2;19-13-8-22-18-17(11(13)3-4-16(24)25)12-6-14(21-9-15(12)23-18)10-2-1-5-20-7-10;1-22-13-8-20-12(9-3-2-4-19-6-9)5-10(13)14-15(18)11(17)7-21-16(14)22;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12/h3-11H,1-2H3;1-9H,(H,22,23)(H,24,25);2-8H,1H3;7-8H,6H2,1-5H3/b6-5+;4-3+;;8-7+
• InChIKey: MBRVOVOMLWVDDR-CZCPNCQYSA-N
• XLogP: 13.00
• TPSA: 240.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.94
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid?

The IUPAC name of ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid (CID 159520093) is ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid.

What is the SMILES notation for ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid?

The canonical SMILES for ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid is CC(=O)/C=C/c1c(F)cnc2c1c1cc(-c3cccnc3)ncc1n2C.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.Cn1c2cnc(-c3cccnc3)cc2c2c(I)c(F)cnc21.O=C(O)/C=C/c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.

What is the InChIKey of ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid?

The InChIKey is MBRVOVOMLWVDDR-CZCPNCQYSA-N. The full InChI is InChI=1S/C20H15FN4O.C18H11FN4O2.C16H10FIN4.C11H19BO4/c1-12(26)5-6-14-16(21)10-24-20-19(14)15-8-17(13-4-3-7-22-9-13)23-11-18(15)25(20)2;19-13-8-22-18-17(11(13)3-4-16(24)25)12-6-14(21-9-15(12)23-18)10-2-1-5-20-7-10;1-22-13-8-20-12(9-3-2-4-19-6-9)5-10(13)14-15(18)11(17)7-21-16(14)22;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12/h3-11H,1-2H3;1-9H,(H,22,23)(H,24,25);2-8H,1H3;7-8H,6H2,1-5H3/b6-5+;4-3+;;8-7+.

What are the key properties of ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid?

ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid has a molecular weight of 1310.94 g/mol, XLogP of 13.00, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(E)-4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)but-3-en-2-one;(E)-3-(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)prop-2-enoic acid is sourced from PubChem (CID 159520093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).