ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate

C20H19FN4O2 — CID 10155774

IUPACethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
SMILESCCCc1ncc2c(n1)-c1cc(F)ccc1-n1cnc(C(=O)OCC)c1C2
InChIInChI=1S/C20H19FN4O2/c1-3-5-17-22-10-12-8-16-19(20(26)27-4-2)23-11-25(16)15-7-6-13(21)9-14(15)18(12)24-17/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyKONLLEVIWMISRR-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.50
Rot. Bonds4

About ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate

ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate (PubChem CID 10155774) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
PubChem CID10155774
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Nameethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
SMILESCCCc1ncc2c(n1)-c1cc(F)ccc1-n1cnc(C(=O)OCC)c1C2
InChIInChI=1S/C20H19FN4O2/c1-3-5-17-22-10-12-8-16-19(20(26)27-4-2)23-11-25(16)15-7-6-13(21)9-14(15)18(12)24-17/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyKONLLEVIWMISRR-UHFFFAOYSA-N
XLogP3.50
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
The IUPAC name of ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate (CID 10155774) is ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate.
What is the SMILES notation for ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
The canonical SMILES for ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate is CCCc1ncc2c(n1)-c1cc(F)ccc1-n1cnc(C(=O)OCC)c1C2.
What is the InChIKey of ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
The InChIKey is KONLLEVIWMISRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-3-5-17-22-10-12-8-16-19(20(26)27-4-2)23-11-25(16)15-7-6-13(21)9-14(15)18(12)24-17/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate is sourced from PubChem (CID 10155774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).