ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate

C23H16ClFN4O3 — CID 25068276

IUPACethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(cc(F)c3nc4[nH]c5ccc(Cl)cc5c4nc32)c1=O
InChIInChI=1S/C23H16ClFN4O3/c1-2-32-23(31)14-9-29(11-4-5-11)20-13(21(14)30)8-15(25)18-19(20)27-17-12-7-10(24)3-6-16(12)26-22(17)28-18/h3,6-9,11H,2,4-5H2,1H3,(H,26,28)
InChIKeyUVGNGDYFDPZEAC-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.88
Rot. Bonds3

About ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate

ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate (PubChem CID 25068276) has the molecular formula C23H16ClFN4O3 and a molecular weight of 450.86 g/mol. Its IUPAC name is ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate
PubChem CID25068276
Molecular FormulaC23H16ClFN4O3
Molecular Weight450.86 g/mol
Exact Mass450.09
IUPAC Nameethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(cc(F)c3nc4[nH]c5ccc(Cl)cc5c4nc32)c1=O
InChIInChI=1S/C23H16ClFN4O3/c1-2-32-23(31)14-9-29(11-4-5-11)20-13(21(14)30)8-15(25)18-19(20)27-17-12-7-10(24)3-6-16(12)26-22(17)28-18/h3,6-9,11H,2,4-5H2,1H3,(H,26,28)
InChIKeyUVGNGDYFDPZEAC-UHFFFAOYSA-N
XLogP4.88
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate?
The IUPAC name of ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate (CID 25068276) is ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate.
What is the SMILES notation for ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate?
The canonical SMILES for ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(cc(F)c3nc4[nH]c5ccc(Cl)cc5c4nc32)c1=O.
What is the InChIKey of ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate?
The InChIKey is UVGNGDYFDPZEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O3/c1-2-32-23(31)14-9-29(11-4-5-11)20-13(21(14)30)8-15(25)18-19(20)27-17-12-7-10(24)3-6-16(12)26-22(17)28-18/h3,6-9,11H,2,4-5H2,1H3,(H,26,28).
What are the key properties of ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate?
ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate has a molecular weight of 450.86 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-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(9),5,7,11,13,15,18-nonaene-18-carboxylate is sourced from PubChem (CID 25068276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).