ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate

C25H31FN2O6 — CID 134342678

IUPACethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
SMILESCCOC(=O)c1cn2c(c(F)c1=O)-c1nc(OC)c(OCCCOC)cc1C1CCC(C)(C)C12
InChIInChI=1S/C25H31FN2O6/c1-6-33-24(30)16-13-28-20(18(26)21(16)29)19-15(14-8-9-25(2,3)22(14)28)12-17(23(27-19)32-5)34-11-7-10-31-4/h12-14,22H,6-11H2,1-5H3
InChIKeyYKMXLPZXWQIPHE-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.11
Rot. Bonds8

About ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate

ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate (PubChem CID 134342678) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
PubChem CID134342678
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Nameethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
SMILESCCOC(=O)c1cn2c(c(F)c1=O)-c1nc(OC)c(OCCCOC)cc1C1CCC(C)(C)C12
InChIInChI=1S/C25H31FN2O6/c1-6-33-24(30)16-13-28-20(18(26)21(16)29)19-15(14-8-9-25(2,3)22(14)28)12-17(23(27-19)32-5)34-11-7-10-31-4/h12-14,22H,6-11H2,1-5H3
InChIKeyYKMXLPZXWQIPHE-UHFFFAOYSA-N
XLogP4.11
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-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 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?
The IUPAC name of ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate (CID 134342678) is ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate.
What is the SMILES notation for ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?
The canonical SMILES for ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate is CCOC(=O)c1cn2c(c(F)c1=O)-c1nc(OC)c(OCCCOC)cc1C1CCC(C)(C)C12.
What is the InChIKey of ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?
The InChIKey is YKMXLPZXWQIPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O6/c1-6-33-24(30)16-13-28-20(18(26)21(16)29)19-15(14-8-9-25(2,3)22(14)28)12-17(23(27-19)32-5)34-11-7-10-31-4/h12-14,22H,6-11H2,1-5H3.
What are the key properties of ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?
ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate is sourced from PubChem (CID 134342678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).