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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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

C91H79FN18O10 — CID 157479388

About 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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 (PubChem CID 157479388) has the molecular formula C91H79FN18O10 and a molecular weight of 1603.75 g/mol. Its IUPAC name is 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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.

Molecular Properties

• Compound Name: 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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
• PubChem CID: 157479388
• Molecular Formula: C91H79FN18O10
• Molecular Weight: 1603.75 g/mol
• Exact Mass: 1602.62
• IUPAC Name: 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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
• 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)Nc1cccc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.CN(C)C/C=C/C(=O)Nc1ccnc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
• InChI: InChI=1S/C32H30N6O3.C31H29N7O3.C28H20FN5O4/c1-37(2)19-7-12-27(39)34-25-11-6-10-24-23(25)17-18-26-28(24)30-29(32(40)35-26)31(33)38(36-30)20-13-15-22(16-14-20)41-21-8-4-3-5-9-21;1-37(2)18-6-9-25(39)34-23-16-17-33-28-22(23)14-15-24-26(28)29-27(31(40)35-24)30(32)38(36-29)19-10-12-21(13-11-19)41-20-7-4-3-5-8-20;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/h3-16H,17-19,33H2,1-2H3,(H,34,39)(H,35,40);3-13,16-17H,14-15,18,32H2,1-2H3,(H,35,40)(H,33,34,39);2-13H,1,14,30H2,(H,31,35)(H,32,36)/b12-7+;9-6+
• InChIKey: BVZCTYOYSMJYPE-UNSAHGICSA-N
• XLogP: 14.13
• TPSA: 373.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1603.75
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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?

The IUPAC name of 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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 (CID 157479388) is 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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.

What is the SMILES notation for 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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?

The canonical SMILES for 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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 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)Nc1cccc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.CN(C)C/C=C/C(=O)Nc1ccnc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.

What is the InChIKey of 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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?

The InChIKey is BVZCTYOYSMJYPE-UNSAHGICSA-N. The full InChI is InChI=1S/C32H30N6O3.C31H29N7O3.C28H20FN5O4/c1-37(2)19-7-12-27(39)34-25-11-6-10-24-23(25)17-18-26-28(24)30-29(32(40)35-26)31(33)38(36-30)20-13-15-22(16-14-20)41-21-8-4-3-5-9-21;1-37(2)18-6-9-25(39)34-23-16-17-33-28-22(23)14-15-24-26(28)29-27(31(40)35-24)30(32)38(36-29)19-10-12-21(13-11-19)41-20-7-4-3-5-8-20;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/h3-16H,17-19,33H2,1-2H3,(H,34,39)(H,35,40);3-13,16-17H,14-15,18,32H2,1-2H3,(H,35,40)(H,33,34,39);2-13H,1,14,30H2,(H,31,35)(H,32,36)/b12-7+;9-6+;.

What are the key properties of 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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 has a molecular weight of 1603.75 g/mol, XLogP of 14.13, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide;(E)-N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-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 is sourced from PubChem (CID 157479388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).