ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate

C25H18FN5O3 — CID 5178242

IUPACethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2c3ccccc3c3nn4cc(-c5ccc(F)cc5)nc4nc32)o1
InChIInChI=1S/C25H18FN5O3/c1-2-33-24(32)21-12-11-17(34-21)13-30-20-6-4-3-5-18(20)22-23(30)28-25-27-19(14-31(25)29-22)15-7-9-16(26)10-8-15/h3-12,14H,2,13H2,1H3
InChIKeyBHLLJQUUHFTARZ-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.86
Rot. Bonds5

About ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate

ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate (PubChem CID 5178242) has the molecular formula C25H18FN5O3 and a molecular weight of 455.45 g/mol. Its IUPAC name is ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate
PubChem CID5178242
Molecular FormulaC25H18FN5O3
Molecular Weight455.45 g/mol
Exact Mass455.14
IUPAC Nameethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2c3ccccc3c3nn4cc(-c5ccc(F)cc5)nc4nc32)o1
InChIInChI=1S/C25H18FN5O3/c1-2-33-24(32)21-12-11-17(34-21)13-30-20-6-4-3-5-18(20)22-23(30)28-25-27-19(14-31(25)29-22)15-7-9-16(26)10-8-15/h3-12,14H,2,13H2,1H3
InChIKeyBHLLJQUUHFTARZ-UHFFFAOYSA-N
XLogP4.86
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate (CID 5178242) is ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(Cn2c3ccccc3c3nn4cc(-c5ccc(F)cc5)nc4nc32)o1.
What is the InChIKey of ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate?
The InChIKey is BHLLJQUUHFTARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3/c1-2-33-24(32)21-12-11-17(34-21)13-30-20-6-4-3-5-18(20)22-23(30)28-25-27-19(14-31(25)29-22)15-7-9-16(26)10-8-15/h3-12,14H,2,13H2,1H3.
What are the key properties of ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate?
ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate has a molecular weight of 455.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[13-(4-fluorophenyl)-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 5178242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).