(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

C31H27FN6O4 — CID 136966805

IUPAC(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
SMILESCN(C)C/C=C/C(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C31H27FN6O4/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/h3-15H,16-17,33H2,1-2H3,(H,34,39)(H,35,40)/b9-6+
InChIKeyJTPYBUCFBSECLF-RMKNXTFCSA-N
MW566.59 g/mol
LogP4.84
Rot. Bonds7

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

(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 (PubChem CID 136966805) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 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.

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
PubChem CID136966805
Molecular FormulaC31H27FN6O4
Molecular Weight566.59 g/mol
Exact Mass566.21
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
SMILESCN(C)C/C=C/C(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C31H27FN6O4/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/h3-15H,16-17,33H2,1-2H3,(H,34,39)(H,35,40)/b9-6+
InChIKeyJTPYBUCFBSECLF-RMKNXTFCSA-N
XLogP4.84
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-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 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)-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?
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 (CID 136966805) 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.
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?
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 is CN(C)C/C=C/C(=O)Nc1c(F)ccc2c1COc1[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?
The InChIKey is JTPYBUCFBSECLF-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H27FN6O4/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/h3-15H,16-17,33H2,1-2H3,(H,34,39)(H,35,40)/b9-6+.
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?
(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 has a molecular weight of 566.59 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 136966805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).