2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione

C36H19F2NO2S — CID 138551655

IUPAC2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(-c3ccc4c5c(cccc35)-c3cc(F)ccc3N4c3ccc(F)cc3)s2)C(=O)c2ccccc21
InChIInChI=1S/C36H19F2NO2S/c37-20-8-11-22(12-9-20)39-31-15-10-21(38)18-29(31)26-7-3-6-25-24(14-16-32(39)34(25)26)33-17-13-23(42-33)19-30-35(40)27-4-1-2-5-28(27)36(30)41/h1-19H
InChIKeyLIKUXABMYAGMFF-UHFFFAOYSA-N
MW567.62 g/mol
LogP9.76
Rot. Bonds3

About 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 138551655) has the molecular formula C36H19F2NO2S and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID138551655
Molecular FormulaC36H19F2NO2S
Molecular Weight567.62 g/mol
Exact Mass567.11
IUPAC Name2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(-c3ccc4c5c(cccc35)-c3cc(F)ccc3N4c3ccc(F)cc3)s2)C(=O)c2ccccc21
InChIInChI=1S/C36H19F2NO2S/c37-20-8-11-22(12-9-20)39-31-15-10-21(38)18-29(31)26-7-3-6-25-24(14-16-32(39)34(25)26)33-17-13-23(42-33)19-30-35(40)27-4-1-2-5-28(27)36(30)41/h1-19H
InChIKeyLIKUXABMYAGMFF-UHFFFAOYSA-N
XLogP9.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 138551655) is 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(-c3ccc4c5c(cccc35)-c3cc(F)ccc3N4c3ccc(F)cc3)s2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is LIKUXABMYAGMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19F2NO2S/c37-20-8-11-22(12-9-20)39-31-15-10-21(38)18-29(31)26-7-3-6-25-24(14-16-32(39)34(25)26)33-17-13-23(42-33)19-30-35(40)27-4-1-2-5-28(27)36(30)41/h1-19H.
What are the key properties of 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 567.62 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138551655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).