ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate

C23H17FN4O3 — CID 25068274

IUPACethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(cc(F)c3nc4[nH]c5ccccc5c4nc32)c1=O
InChIInChI=1S/C23H17FN4O3/c1-2-31-23(30)14-10-28(11-7-8-11)20-13(21(14)29)9-15(24)18-19(20)26-17-12-5-3-4-6-16(12)25-22(17)27-18/h3-6,9-11H,2,7-8H2,1H3,(H,25,27)
InChIKeyGEHQIKUDXDWHCE-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.23
Rot. Bonds3

About ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate

ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate (PubChem CID 25068274) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate.

Molecular Properties

Compound Nameethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate
PubChem CID25068274
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Nameethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(cc(F)c3nc4[nH]c5ccccc5c4nc32)c1=O
InChIInChI=1S/C23H17FN4O3/c1-2-31-23(30)14-10-28(11-7-8-11)20-13(21(14)29)9-15(24)18-19(20)26-17-12-5-3-4-6-16(12)25-22(17)27-18/h3-6,9-11H,2,7-8H2,1H3,(H,25,27)
InChIKeyGEHQIKUDXDWHCE-UHFFFAOYSA-N
XLogP4.23
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate?
The IUPAC name of ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate (CID 25068274) is ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate.
What is the SMILES notation for ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate?
The canonical SMILES for ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(cc(F)c3nc4[nH]c5ccccc5c4nc32)c1=O.
What is the InChIKey of ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate?
The InChIKey is GEHQIKUDXDWHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c1-2-31-23(30)14-10-28(11-7-8-11)20-13(21(14)29)9-15(24)18-19(20)26-17-12-5-3-4-6-16(12)25-22(17)27-18/h3-6,9-11H,2,7-8H2,1H3,(H,25,27).
What are the key properties of ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate?
ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate has a molecular weight of 416.41 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 20-cyclopropyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylate is sourced from PubChem (CID 25068274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).