(E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide

C31H27FN6O3 — CID 136966786

IUPAC(E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide
SMILESCNC/C=C/C(=O)Nc1c(F)ccc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C31H27FN6O3/c1-34-17-5-8-25(39)36-28-22-14-16-24-26(21(22)13-15-23(28)32)29-27(31(40)35-24)30(33)38(37-29)18-9-11-20(12-10-18)41-19-6-3-2-4-7-19/h2-13,15,34H,14,16-17,33H2,1H3,(H,35,40)(H,36,39)/b8-5+
InChIKeySXELQYFGFYPTEN-VMPITWQZSA-N
MW550.59 g/mol
LogP4.71
Rot. Bonds7

About (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide

(E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide (PubChem CID 136966786) has the molecular formula C31H27FN6O3 and a molecular weight of 550.59 g/mol. Its IUPAC name is (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide
PubChem CID136966786
Molecular FormulaC31H27FN6O3
Molecular Weight550.59 g/mol
Exact Mass550.21
IUPAC Name(E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide
SMILESCNC/C=C/C(=O)Nc1c(F)ccc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C31H27FN6O3/c1-34-17-5-8-25(39)36-28-22-14-16-24-26(21(22)13-15-23(28)32)29-27(31(40)35-24)30(33)38(37-29)18-9-11-20(12-10-18)41-19-6-3-2-4-7-19/h2-13,15,34H,14,16-17,33H2,1H3,(H,35,40)(H,36,39)/b8-5+
InChIKeySXELQYFGFYPTEN-VMPITWQZSA-N
XLogP4.71
TPSA127.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide?
The IUPAC name of (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide (CID 136966786) is (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide?
The canonical SMILES for (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide is CNC/C=C/C(=O)Nc1c(F)ccc2c1CCc1[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)-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(methylamino)but-2-enamide?
The InChIKey is SXELQYFGFYPTEN-VMPITWQZSA-N. The full InChI is InChI=1S/C31H27FN6O3/c1-34-17-5-8-25(39)36-28-22-14-16-24-26(21(22)13-15-23(28)32)29-27(31(40)35-24)30(33)38(37-29)18-9-11-20(12-10-18)41-19-6-3-2-4-7-19/h2-13,15,34H,14,16-17,33H2,1H3,(H,35,40)(H,36,39)/b8-5+.
What are the key properties of (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide?
(E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide has a molecular weight of 550.59 g/mol, XLogP of 4.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[14-amino-5-fluoro-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-(methylamino)but-2-enamide is sourced from PubChem (CID 136966786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).