ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate

C24H19FN4O3 — CID 25068275

IUPACethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(cc(F)c3nc4c5ccccc5n(C)c4nc32)c1=O
InChIInChI=1S/C24H19FN4O3/c1-3-32-24(31)15-11-29(12-8-9-12)21-14(22(15)30)10-16(25)19-20(21)27-23-18(26-19)13-6-4-5-7-17(13)28(23)2/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyJFTCKWLUAILJBT-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.24
Rot. Bonds3

About ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate

ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate (PubChem CID 25068275) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate.

Molecular Properties

Compound Nameethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate
PubChem CID25068275
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Nameethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(cc(F)c3nc4c5ccccc5n(C)c4nc32)c1=O
InChIInChI=1S/C24H19FN4O3/c1-3-32-24(31)15-11-29(12-8-9-12)21-14(22(15)30)10-16(25)19-20(21)27-23-18(26-19)13-6-4-5-7-17(13)28(23)2/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyJFTCKWLUAILJBT-UHFFFAOYSA-N
XLogP4.24
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate?
The IUPAC name of ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate (CID 25068275) is ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate.
What is the SMILES notation for ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate?
The canonical SMILES for ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(cc(F)c3nc4c5ccccc5n(C)c4nc32)c1=O.
What is the InChIKey of ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate?
The InChIKey is JFTCKWLUAILJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-3-32-24(31)15-11-29(12-8-9-12)21-14(22(15)30)10-16(25)19-20(21)27-23-18(26-19)13-6-4-5-7-17(13)28(23)2/h4-7,10-12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate?
ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate is sourced from PubChem (CID 25068275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).