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

C25H23FN6O4 — CID 136966784

IUPAC(E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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)Nc1cccc2c1COc1[nH]c(=O)c3c(N)n(-c4cc(O)ccc4F)nc3c1-2
InChIInChI=1S/C25H23FN6O4/c1-31(2)10-4-7-19(34)28-17-6-3-5-14-15(17)12-36-25-20(14)22-21(24(35)29-25)23(27)32(30-22)18-11-13(33)8-9-16(18)26/h3-9,11,33H,10,12,27H2,1-2H3,(H,28,34)(H,29,35)/b7-4+
InChIKeyTVDXYUNRACEIRO-QPJJXVBHSA-N
MW490.50 g/mol
LogP2.76
Rot. Bonds5

About (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 136966784) has the molecular formula C25H23FN6O4 and a molecular weight of 490.50 g/mol. Its IUPAC name is (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 CID136966784
Molecular FormulaC25H23FN6O4
Molecular Weight490.50 g/mol
Exact Mass490.18
IUPAC Name(E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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)Nc1cccc2c1COc1[nH]c(=O)c3c(N)n(-c4cc(O)ccc4F)nc3c1-2
InChIInChI=1S/C25H23FN6O4/c1-31(2)10-4-7-19(34)28-17-6-3-5-14-15(17)12-36-25-20(14)22-21(24(35)29-25)23(27)32(30-22)18-11-13(33)8-9-16(18)26/h3-9,11,33H,10,12,27H2,1-2H3,(H,28,34)(H,29,35)/b7-4+
InChIKeyTVDXYUNRACEIRO-QPJJXVBHSA-N
XLogP2.76
TPSA138.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-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-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 136966784) is (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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)Nc1cccc2c1COc1[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-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 TVDXYUNRACEIRO-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H23FN6O4/c1-31(2)10-4-7-19(34)28-17-6-3-5-14-15(17)12-36-25-20(14)22-21(24(35)29-25)23(27)32(30-22)18-11-13(33)8-9-16(18)26/h3-9,11,33H,10,12,27H2,1-2H3,(H,28,34)(H,29,35)/b7-4+.
What are the key properties of (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 490.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-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 136966784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).