methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

C22H17FN2O4S — CID 17129281

IUPACmethyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCOC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C\c3ccccc3F)c(=O)n12
InChIInChI=1S/C22H17FN2O4S/c1-22-17(20(27)28-2)18(13-8-4-6-10-15(13)29-22)25-19(26)16(30-21(25)24-22)11-12-7-3-5-9-14(12)23/h3-11,17-18H,1-2H3/b16-11-
InChIKeyWJGWNYZQNBWGDE-WJDWOHSUSA-N
MW424.45 g/mol
LogP2.00
Rot. Bonds2

About methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (PubChem CID 17129281) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

Molecular Properties

Compound Namemethyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
PubChem CID17129281
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Namemethyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCOC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C\c3ccccc3F)c(=O)n12
InChIInChI=1S/C22H17FN2O4S/c1-22-17(20(27)28-2)18(13-8-4-6-10-15(13)29-22)25-19(26)16(30-21(25)24-22)11-12-7-3-5-9-14(12)23/h3-11,17-18H,1-2H3/b16-11-
InChIKeyWJGWNYZQNBWGDE-WJDWOHSUSA-N
XLogP2.00
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The IUPAC name of methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (CID 17129281) is methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.
What is the SMILES notation for methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The canonical SMILES for methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C\c3ccccc3F)c(=O)n12.
What is the InChIKey of methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The InChIKey is WJGWNYZQNBWGDE-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c1-22-17(20(27)28-2)18(13-8-4-6-10-15(13)29-22)25-19(26)16(30-21(25)24-22)11-12-7-3-5-9-14(12)23/h3-11,17-18H,1-2H3/b16-11-.
What are the key properties of methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13Z)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is sourced from PubChem (CID 17129281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).