ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate

C25H17FN6O5 — CID 6616074

IUPACethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2c3ccc([N+](=O)[O-])cc3c3nn4cc(-c5ccc(F)cc5)nc4nc32)o1
InChIInChI=1S/C25H17FN6O5/c1-2-36-24(33)21-10-8-17(37-21)12-30-20-9-7-16(32(34)35)11-18(20)22-23(30)28-25-27-19(13-31(25)29-22)14-3-5-15(26)6-4-14/h3-11,13H,2,12H2,1H3
InChIKeyQNUQQVSIRNSHIL-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.76
Rot. Bonds6

About ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate

ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate (PubChem CID 6616074) has the molecular formula C25H17FN6O5 and a molecular weight of 500.45 g/mol. Its IUPAC name is ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate
PubChem CID6616074
Molecular FormulaC25H17FN6O5
Molecular Weight500.45 g/mol
Exact Mass500.12
IUPAC Nameethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2c3ccc([N+](=O)[O-])cc3c3nn4cc(-c5ccc(F)cc5)nc4nc32)o1
InChIInChI=1S/C25H17FN6O5/c1-2-36-24(33)21-10-8-17(37-21)12-30-20-9-7-16(32(34)35)11-18(20)22-23(30)28-25-27-19(13-31(25)29-22)14-3-5-15(26)6-4-14/h3-11,13H,2,12H2,1H3
InChIKeyQNUQQVSIRNSHIL-UHFFFAOYSA-N
XLogP4.76
TPSA130.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

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methyl 5-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]furan-2-carboxylate
CID 7987708
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
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ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
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CID 95911134

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate (CID 6616074) is ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(Cn2c3ccc([N+](=O)[O-])cc3c3nn4cc(-c5ccc(F)cc5)nc4nc32)o1.
What is the InChIKey of ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate?
The InChIKey is QNUQQVSIRNSHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN6O5/c1-2-36-24(33)21-10-8-17(37-21)12-30-20-9-7-16(32(34)35)11-18(20)22-23(30)28-25-27-19(13-31(25)29-22)14-3-5-15(26)6-4-14/h3-11,13H,2,12H2,1H3.
What are the key properties of ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate?
ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate has a molecular weight of 500.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 6616074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).