methyl (1S,9S,13E,16S)-13-[(3-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 42556575

IUPACmethyl (1S,9S,13E,16S)-13-[(3-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)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cccc(F)c3)c(=O)n12
InChIInChI=1S/C22H17FN2O4S/c1-22-17(20(27)28-2)18(14-8-3-4-9-15(14)29-22)25-19(26)16(30-21(25)24-22)11-12-6-5-7-13(23)10-12/h3-11,17-18H,1-2H3/b16-11+/t17-,18-,22+/m1/s1
InChIKeyWOHUMNZTAZULLD-QTMFMZSGSA-N
MW424.45 g/mol
LogP2.00
Rot. Bonds2

About methyl (1S,9S,13E,16S)-13-[(3-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 (1S,9S,13E,16S)-13-[(3-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 42556575) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl (1S,9S,13E,16S)-13-[(3-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 (1S,9S,13E,16S)-13-[(3-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 CID42556575
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Namemethyl (1S,9S,13E,16S)-13-[(3-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)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cccc(F)c3)c(=O)n12
InChIInChI=1S/C22H17FN2O4S/c1-22-17(20(27)28-2)18(14-8-3-4-9-15(14)29-22)25-19(26)16(30-21(25)24-22)11-12-6-5-7-13(23)10-12/h3-11,17-18H,1-2H3/b16-11+/t17-,18-,22+/m1/s1
InChIKeyWOHUMNZTAZULLD-QTMFMZSGSA-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 (1S,9S,13E,16S)-13-[(3-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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Related Compounds

methyl (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 6105607
(1S,9R,13Z,16R)-16-acetyl-13-[(3-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 99853913
methyl (1S,9R,16R)-13-[(3-methoxyphenyl)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 129442734
methyl (1S,9R,13E,16S)-13-[(3-iodophenyl)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 98121708
methyl (13Z)-13-[(3-methoxyphenyl)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 22303460
methyl (1S,9R,13Z,16S)-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 98149110
methyl 13-[(4-bromophenyl)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 71834053
methyl (1S,9S,13Z,16R)-13-[(4-chlorophenyl)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 51707248
methyl (9S,13E)-9-methyl-14-oxo-13-(thiophen-2-ylmethylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 17369907
methyl (1S,9R,13E,16S)-13-[(2-chlorophenyl)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 98368776
methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98659607
methyl (1S,9R,13Z,16R)-13-[(2-methoxyphenyl)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 98149115

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,13E,16S)-13-[(3-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 (1S,9S,13E,16S)-13-[(3-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 42556575) is methyl (1S,9S,13E,16S)-13-[(3-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 (1S,9S,13E,16S)-13-[(3-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 (1S,9S,13E,16S)-13-[(3-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)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cccc(F)c3)c(=O)n12.
What is the InChIKey of methyl (1S,9S,13E,16S)-13-[(3-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 WOHUMNZTAZULLD-QTMFMZSGSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c1-22-17(20(27)28-2)18(14-8-3-4-9-15(14)29-22)25-19(26)16(30-21(25)24-22)11-12-6-5-7-13(23)10-12/h3-11,17-18H,1-2H3/b16-11+/t17-,18-,22+/m1/s1.
What are the key properties of methyl (1S,9S,13E,16S)-13-[(3-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 (1S,9S,13E,16S)-13-[(3-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 (1S,9S,13E,16S)-13-[(3-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 42556575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).