methyl (9S,13E)-13-[(4-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 17369904

IUPACmethyl (9S,13E)-13-[(4-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)C1C2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C22H17FN2O4S/c1-22-17(20(27)28-2)18(14-5-3-4-6-15(14)29-22)25-19(26)16(30-21(25)24-22)11-12-7-9-13(23)10-8-12/h3-11,17-18H,1-2H3/b16-11+/t17?,18?,22-/m0/s1
InChIKeyAONNLFIOSHARLE-FVSHLPMUSA-N
MW424.45 g/mol
LogP2.00
Rot. Bonds2

About methyl (9S,13E)-13-[(4-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 (9S,13E)-13-[(4-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 17369904) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl (9S,13E)-13-[(4-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 (9S,13E)-13-[(4-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 CID17369904
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Namemethyl (9S,13E)-13-[(4-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)C1C2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C22H17FN2O4S/c1-22-17(20(27)28-2)18(14-5-3-4-6-15(14)29-22)25-19(26)16(30-21(25)24-22)11-12-7-9-13(23)10-8-12/h3-11,17-18H,1-2H3/b16-11+/t17?,18?,22-/m0/s1
InChIKeyAONNLFIOSHARLE-FVSHLPMUSA-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 (9S,13E)-13-[(4-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 (9S,13E)-13-[(4-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 (9S,13E)-13-[(4-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 17369904) is methyl (9S,13E)-13-[(4-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 (9S,13E)-13-[(4-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 (9S,13E)-13-[(4-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)C1C2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(F)cc3)c(=O)n12.
What is the InChIKey of methyl (9S,13E)-13-[(4-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 AONNLFIOSHARLE-FVSHLPMUSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c1-22-17(20(27)28-2)18(14-5-3-4-6-15(14)29-22)25-19(26)16(30-21(25)24-22)11-12-7-9-13(23)10-8-12/h3-11,17-18H,1-2H3/b16-11+/t17?,18?,22-/m0/s1.
What are the key properties of methyl (9S,13E)-13-[(4-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 (9S,13E)-13-[(4-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 (9S,13E)-13-[(4-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 17369904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).