(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-(dimethylamino)but-2-enamide

C32H29FN6O3 — CID 136966793

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-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1c(F)ccc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C32H29FN6O3/c1-38(2)18-6-9-26(40)36-29-23-15-17-25-27(22(23)14-16-24(29)33)30-28(32(41)35-25)31(34)39(37-30)19-10-12-21(13-11-19)42-20-7-4-3-5-8-20/h3-14,16H,15,17-18,34H2,1-2H3,(H,35,41)(H,36,40)/b9-6+
InChIKeyUVRIHAIVYAPOMJ-RMKNXTFCSA-N
MW564.62 g/mol
LogP5.05
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-(dimethylamino)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-(dimethylamino)but-2-enamide (PubChem CID 136966793) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 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-(dimethylamino)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-(dimethylamino)but-2-enamide
PubChem CID136966793
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
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-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1c(F)ccc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C32H29FN6O3/c1-38(2)18-6-9-26(40)36-29-23-15-17-25-27(22(23)14-16-24(29)33)30-28(32(41)35-25)31(34)39(37-30)19-10-12-21(13-11-19)42-20-7-4-3-5-8-20/h3-14,16H,15,17-18,34H2,1-2H3,(H,35,41)(H,36,40)/b9-6+
InChIKeyUVRIHAIVYAPOMJ-RMKNXTFCSA-N
XLogP5.05
TPSA118.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.05
H-Bond Donors ≤ 53
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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-enamide (CID 136966793) 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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-enamide is CN(C)C/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-(dimethylamino)but-2-enamide?
The InChIKey is UVRIHAIVYAPOMJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-38(2)18-6-9-26(40)36-29-23-15-17-25-27(22(23)14-16-24(29)33)30-28(32(41)35-25)31(34)39(37-30)19-10-12-21(13-11-19)42-20-7-4-3-5-8-20/h3-14,16H,15,17-18,34H2,1-2H3,(H,35,41)(H,36,40)/b9-6+.
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-(dimethylamino)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-(dimethylamino)but-2-enamide has a molecular weight of 564.62 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 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-(dimethylamino)but-2-enamide is sourced from PubChem (CID 136966793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).