(E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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

C26H25FN6O3 — CID 136966795

IUPAC(E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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
SMILESCN(C)C/C=C/C(=O)Nc1cccc2c1CCc1[nH]c(=O)c3c(N)n(-c4cc(O)ccc4F)nc3c1-2
InChIInChI=1S/C26H25FN6O3/c1-32(2)12-4-7-21(35)29-18-6-3-5-16-15(18)9-11-19-22(16)24-23(26(36)30-19)25(28)33(31-24)20-13-14(34)8-10-17(20)27/h3-8,10,13,34H,9,11-12,28H2,1-2H3,(H,29,35)(H,30,36)/b7-4+
InChIKeyUZJIVXPRKFOFGI-QPJJXVBHSA-N
MW488.52 g/mol
LogP2.96
Rot. Bonds5

About (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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

(E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 136966795) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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(E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 CID136966795
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name(E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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
SMILESCN(C)C/C=C/C(=O)Nc1cccc2c1CCc1[nH]c(=O)c3c(N)n(-c4cc(O)ccc4F)nc3c1-2
InChIInChI=1S/C26H25FN6O3/c1-32(2)12-4-7-21(35)29-18-6-3-5-16-15(18)9-11-19-22(16)24-23(26(36)30-19)25(28)33(31-24)20-13-14(34)8-10-17(20)27/h3-8,10,13,34H,9,11-12,28H2,1-2H3,(H,29,35)(H,30,36)/b7-4+
InChIKeyUZJIVXPRKFOFGI-QPJJXVBHSA-N
XLogP2.96
TPSA129.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.96
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-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 136966795) is (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 CN(C)C/C=C/C(=O)Nc1cccc2c1CCc1[nH]c(=O)c3c(N)n(-c4cc(O)ccc4F)nc3c1-2.
What is the InChIKey of (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 UZJIVXPRKFOFGI-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-32(2)12-4-7-21(35)29-18-6-3-5-16-15(18)9-11-19-22(16)24-23(26(36)30-19)25(28)33(31-24)20-13-14(34)8-10-17(20)27/h3-8,10,13,34H,9,11-12,28H2,1-2H3,(H,29,35)(H,30,36)/b7-4+.
What are the key properties of (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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?
(E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 488.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 136966795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).