ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate

C19H18FNO3 — CID 102190979

IUPACethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate
SMILESCCOC(=O)N1CCc2ccc(OC)c3c2C1c1cc(F)ccc1-3
InChIInChI=1S/C19H18FNO3/c1-3-24-19(22)21-9-8-11-4-7-15(23-2)17-13-6-5-12(20)10-14(13)18(21)16(11)17/h4-7,10,18H,3,8-9H2,1-2H3
InChIKeyWTXUPJRNRYRJFY-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.92
Rot. Bonds2

About ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate

ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate (PubChem CID 102190979) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate.

Molecular Properties

Compound Nameethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate
PubChem CID102190979
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Nameethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate
SMILESCCOC(=O)N1CCc2ccc(OC)c3c2C1c1cc(F)ccc1-3
InChIInChI=1S/C19H18FNO3/c1-3-24-19(22)21-9-8-11-4-7-15(23-2)17-13-6-5-12(20)10-14(13)18(21)16(11)17/h4-7,10,18H,3,8-9H2,1-2H3
InChIKeyWTXUPJRNRYRJFY-UHFFFAOYSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate with MolForge

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Related Compounds

ethyl 6,7,8,13-tetramethoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate
CID 71606930
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10596295
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7055271
2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 15171948
ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate
CID 66654190
benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387264
1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 86954536
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5129248
ethyl 3-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
CID 58772048

Frequently Asked Questions

What is the IUPAC name of ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate?
The IUPAC name of ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate (CID 102190979) is ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate.
What is the SMILES notation for ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate?
The canonical SMILES for ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate is CCOC(=O)N1CCc2ccc(OC)c3c2C1c1cc(F)ccc1-3.
What is the InChIKey of ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate?
The InChIKey is WTXUPJRNRYRJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-3-24-19(22)21-9-8-11-4-7-15(23-2)17-13-6-5-12(20)10-14(13)18(21)16(11)17/h4-7,10,18H,3,8-9H2,1-2H3.
What are the key properties of ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate?
ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-fluoro-8-methoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate is sourced from PubChem (CID 102190979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).