ethyl 16-fluoro-11-propan-2-yl-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 10270251

IUPACethyl 16-fluoro-11-propan-2-yl-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
SMILESCCOC(=O)c1ncn2c1Cc1cnc(C(C)C)nc1-c1cc(F)ccc1-2
InChIInChI=1S/C20H19FN4O2/c1-4-27-20(26)18-16-7-12-9-22-19(11(2)3)24-17(12)14-8-13(21)5-6-15(14)25(16)10-23-18/h5-6,8-11H,4,7H2,1-3H3
InChIKeyXDMOVRKAINVBDT-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.67
Rot. Bonds3

About ethyl 16-fluoro-11-propan-2-yl-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-propan-2-yl-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 10270251) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 16-fluoro-11-propan-2-yl-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-propan-2-yl-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 CID10270251
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Nameethyl 16-fluoro-11-propan-2-yl-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
SMILESCCOC(=O)c1ncn2c1Cc1cnc(C(C)C)nc1-c1cc(F)ccc1-2
InChIInChI=1S/C20H19FN4O2/c1-4-27-20(26)18-16-7-12-9-22-19(11(2)3)24-17(12)14-8-13(21)5-6-15(14)25(16)10-23-18/h5-6,8-11H,4,7H2,1-3H3
InChIKeyXDMOVRKAINVBDT-UHFFFAOYSA-N
XLogP3.67
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 16-fluoro-11-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 10270251) is ethyl 16-fluoro-11-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CCOC(=O)c1ncn2c1Cc1cnc(C(C)C)nc1-c1cc(F)ccc1-2.
What is the InChIKey of ethyl 16-fluoro-11-propan-2-yl-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 XDMOVRKAINVBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-4-27-20(26)18-16-7-12-9-22-19(11(2)3)24-17(12)14-8-13(21)5-6-15(14)25(16)10-23-18/h5-6,8-11H,4,7H2,1-3H3.
What are the key properties of ethyl 16-fluoro-11-propan-2-yl-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-propan-2-yl-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 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-fluoro-11-propan-2-yl-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 10270251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).