methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate

C22H19FN2O5S2 — CID 18861723

IUPACmethyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
SMILESCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(F)cc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C22H19FN2O5S2/c1-30-12(26)7-25-20(27)15-10-6-11(16(15)21(25)28)17-14(10)13(8-2-4-9(23)5-3-8)18-19(31-17)24-22(29)32-18/h2-5,10-11,13-17H,6-7H2,1H3,(H,24,29)
InChIKeyKIFITLJPSMECFC-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate

methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (PubChem CID 18861723) has the molecular formula C22H19FN2O5S2 and a molecular weight of 474.54 g/mol. Its IUPAC name is methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
PubChem CID18861723
Molecular FormulaC22H19FN2O5S2
Molecular Weight474.54 g/mol
Exact Mass474.07
IUPAC Namemethyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
SMILESCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(F)cc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C22H19FN2O5S2/c1-30-12(26)7-25-20(27)15-10-6-11(16(15)21(25)28)17-14(10)13(8-2-4-9(23)5-3-8)18-19(31-17)24-22(29)32-18/h2-5,10-11,13-17H,6-7H2,1H3,(H,24,29)
InChIKeyKIFITLJPSMECFC-UHFFFAOYSA-N
XLogP2.22
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate with MolForge

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Related Compounds

methyl 2-[9-(4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 18861716
methyl 2-[9-(4-tert-butylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 18861720
2-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 98122248
methyl 2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetate
CID 18861721
methyl 2-[(1S,2R,9S,10S,11S,12S,16R)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 98789648
methyl 2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 51678364
methyl 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 124711125
4-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124711740
2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 21481099
2-[(1R,2S,9S,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 124769275
6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 19252069
2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 124711089

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?
The IUPAC name of methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (CID 18861723) is methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate.
What is the SMILES notation for methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?
The canonical SMILES for methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate is COC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(F)cc2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?
The InChIKey is KIFITLJPSMECFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S2/c1-30-12(26)7-25-20(27)15-10-6-11(16(15)21(25)28)17-14(10)13(8-2-4-9(23)5-3-8)18-19(31-17)24-22(29)32-18/h2-5,10-11,13-17H,6-7H2,1H3,(H,24,29).
What are the key properties of methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?
methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate has a molecular weight of 474.54 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate is sourced from PubChem (CID 18861723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).