ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate

C21H14ClN3O3 — CID 25234192

IUPACethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate
SMILESCCOC(=O)c1c(=O)c2ccc(Cl)nc2n2c1[nH]c1cc3ccccc3cc12
InChIInChI=1S/C21H14ClN3O3/c1-2-28-21(27)17-18(26)13-7-8-16(22)24-19(13)25-15-10-12-6-4-3-5-11(12)9-14(15)23-20(17)25/h3-10,23H,2H2,1H3
InChIKeyAUUXQDGPDGOKOP-UHFFFAOYSA-N
MW391.81 g/mol
LogP4.31
Rot. Bonds2

About ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate

ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate (PubChem CID 25234192) has the molecular formula C21H14ClN3O3 and a molecular weight of 391.81 g/mol. Its IUPAC name is ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate
PubChem CID25234192
Molecular FormulaC21H14ClN3O3
Molecular Weight391.81 g/mol
Exact Mass391.07
IUPAC Nameethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate
SMILESCCOC(=O)c1c(=O)c2ccc(Cl)nc2n2c1[nH]c1cc3ccccc3cc12
InChIInChI=1S/C21H14ClN3O3/c1-2-28-21(27)17-18(26)13-7-8-16(22)24-19(13)25-15-10-12-6-4-3-5-11(12)9-14(15)23-20(17)25/h3-10,23H,2H2,1H3
InChIKeyAUUXQDGPDGOKOP-UHFFFAOYSA-N
XLogP4.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate?
The IUPAC name of ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate (CID 25234192) is ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate.
What is the SMILES notation for ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate?
The canonical SMILES for ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate is CCOC(=O)c1c(=O)c2ccc(Cl)nc2n2c1[nH]c1cc3ccccc3cc12.
What is the InChIKey of ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate?
The InChIKey is AUUXQDGPDGOKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3/c1-2-28-21(27)17-18(26)13-7-8-16(22)24-19(13)25-15-10-12-6-4-3-5-11(12)9-14(15)23-20(17)25/h3-10,23H,2H2,1H3.
What are the key properties of ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate?
ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate has a molecular weight of 391.81 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate is sourced from PubChem (CID 25234192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).