ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate

C25H26FN3O3 — CID 77149218

IUPACethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate
SMILESCCOC(=O)C=CCCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1
InChIInChI=1S/C25H26FN3O3/c1-2-32-24(31)11-4-3-10-23(30)28-14-12-20-21-9-6-13-27-25(21)29(22(20)17-28)16-18-7-5-8-19(26)15-18/h4-9,11,13,15H,2-3,10,12,14,16-17H2,1H3
InChIKeyIWWVDTAHVFKTFD-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.01
Rot. Bonds7

About ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate

ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate (PubChem CID 77149218) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate
PubChem CID77149218
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Nameethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate
SMILESCCOC(=O)C=CCCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1
InChIInChI=1S/C25H26FN3O3/c1-2-32-24(31)11-4-3-10-23(30)28-14-12-20-21-9-6-13-27-25(21)29(22(20)17-28)16-18-7-5-8-19(26)15-18/h4-9,11,13,15H,2-3,10,12,14,16-17H2,1H3
InChIKeyIWWVDTAHVFKTFD-UHFFFAOYSA-N
XLogP4.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate?
The IUPAC name of ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate (CID 77149218) is ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate.
What is the SMILES notation for ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate?
The canonical SMILES for ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate is CCOC(=O)C=CCCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1.
What is the InChIKey of ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate?
The InChIKey is IWWVDTAHVFKTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-2-32-24(31)11-4-3-10-23(30)28-14-12-20-21-9-6-13-27-25(21)29(22(20)17-28)16-18-7-5-8-19(26)15-18/h4-9,11,13,15H,2-3,10,12,14,16-17H2,1H3.
What are the key properties of ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate?
ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate has a molecular weight of 435.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate is sourced from PubChem (CID 77149218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).