methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate

C21H15FN4O3 — CID 136645607

IUPACmethyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate
SMILESCOC(=O)C1(c2ccc(O)cc2F)Nc2ccccc2-c2ncnn3ccc1c23
InChIInChI=1S/C21H15FN4O3/c1-29-20(28)21(14-7-6-12(27)10-16(14)22)15-8-9-26-19(15)18(23-11-24-26)13-4-2-3-5-17(13)25-21/h2-11,25,27H,1H3
InChIKeyFDXHZDZGSAIIFT-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.08
Rot. Bonds2

About methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate

methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate (PubChem CID 136645607) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate.

Molecular Properties

Compound Namemethyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate
PubChem CID136645607
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC Namemethyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate
SMILESCOC(=O)C1(c2ccc(O)cc2F)Nc2ccccc2-c2ncnn3ccc1c23
InChIInChI=1S/C21H15FN4O3/c1-29-20(28)21(14-7-6-12(27)10-16(14)22)15-8-9-26-19(15)18(23-11-24-26)13-4-2-3-5-17(13)25-21/h2-11,25,27H,1H3
InChIKeyFDXHZDZGSAIIFT-UHFFFAOYSA-N
XLogP3.08
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate with MolForge

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Related Compounds

3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol
CID 136645661
methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate
CID 139554600
2-methoxy-6-methyl-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol
CID 144544955
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 170914878
methyl 1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]cyclopropane-1-carboxylate
CID 116882513
methyl N-[9-(3,4-dihydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate
CID 136645548
2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol
CID 136645561
4-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazine
CID 135393391
4-(2-bromophenyl)-3-fluorophenol
CID 83129875
3-fluoro-4-(2-methoxyphenyl)phenol
CID 53219300
3-ethyl-2-(2-fluoro-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 138057442

Frequently Asked Questions

What is the IUPAC name of methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate?
The IUPAC name of methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate (CID 136645607) is methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate.
What is the SMILES notation for methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate?
The canonical SMILES for methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate is COC(=O)C1(c2ccc(O)cc2F)Nc2ccccc2-c2ncnn3ccc1c23.
What is the InChIKey of methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate?
The InChIKey is FDXHZDZGSAIIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3/c1-29-20(28)21(14-7-6-12(27)10-16(14)22)15-8-9-26-19(15)18(23-11-24-26)13-4-2-3-5-17(13)25-21/h2-11,25,27H,1H3.
What are the key properties of methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate?
methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate has a molecular weight of 390.37 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate is sourced from PubChem (CID 136645607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).