(E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide

C89H74F2N18O12 — CID 161116483

About (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 161116483) has the molecular formula C89H74F2N18O12 and a molecular weight of 1625.68 g/mol. Its IUPAC name is (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 161116483
• Molecular Formula: C89H74F2N18O12
• Molecular Weight: 1625.68 g/mol
• Exact Mass: 1624.57
• IUPAC Name: (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: C=CC(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.CN(C)C/C=C/C(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.CN(C)C/C=C/C(=O)Nc1ccnc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
• InChI: InChI=1S/C31H27FN6O4.C30H27N7O4.C28H20FN5O4/c1-37(2)16-6-9-24(39)34-27-22-17-41-31-25(21(22)14-15-23(27)32)28-26(30(40)35-31)29(33)38(36-28)18-10-12-20(13-11-18)42-19-7-4-3-5-8-19;1-36(2)16-6-9-23(38)33-22-14-15-32-26-21(22)17-40-30-24(26)27-25(29(39)34-30)28(31)37(35-27)18-10-12-20(13-11-18)41-19-7-4-3-5-8-19;1-2-21(35)31-24-19-14-37-28-22(18(19)12-13-20(24)29)25-23(27(36)32-28)26(30)34(33-25)15-8-10-17(11-9-15)38-16-6-4-3-5-7-16/h3-15H,16-17,33H2,1-2H3,(H,34,39)(H,35,40);3-15H,16-17,31H2,1-2H3,(H,34,39)(H,32,33,38);2-13H,1,14,30H2,(H,31,35)(H,32,36)/b2*9-6+
• InChIKey: UKJRKLOKOODBOO-WJTRLQBQSA-N
• XLogP: 13.85
• TPSA: 392.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1625.68
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide (CID 161116483) is (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide is C=CC(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.CN(C)C/C=C/C(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.CN(C)C/C=C/C(=O)Nc1ccnc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.

What is the InChIKey of (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is UKJRKLOKOODBOO-WJTRLQBQSA-N. The full InChI is InChI=1S/C31H27FN6O4.C30H27N7O4.C28H20FN5O4/c1-37(2)16-6-9-24(39)34-27-22-17-41-31-25(21(22)14-15-23(27)32)28-26(30(40)35-31)29(33)38(36-28)18-10-12-20(13-11-18)42-19-7-4-3-5-8-19;1-36(2)16-6-9-23(38)33-22-14-15-32-26-21(22)17-40-30-24(26)27-25(29(39)34-30)28(31)37(35-27)18-10-12-20(13-11-18)41-19-7-4-3-5-8-19;1-2-21(35)31-24-19-14-37-28-22(18(19)12-13-20(24)29)25-23(27(36)32-28)26(30)34(33-25)15-8-10-17(11-9-15)38-16-6-4-3-5-7-16/h3-15H,16-17,33H2,1-2H3,(H,34,39)(H,35,40);3-15H,16-17,31H2,1-2H3,(H,34,39)(H,32,33,38);2-13H,1,14,30H2,(H,31,35)(H,32,36)/b2*9-6+;.

What are the key properties of (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 1625.68 g/mol, XLogP of 13.85, 19 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide;N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 161116483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).