methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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

C27H20ClFN2O6S — CID 4773103

About methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 4773103) has the molecular formula C27H20ClFN2O6S and a molecular weight of 554.98 g/mol. Its IUPAC name is methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 Name: methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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: 4773103
• Molecular Formula: C27H20ClFN2O6S
• Molecular Weight: 554.98 g/mol
• Exact Mass: 554.07
• IUPAC Name: methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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
• SMILES: COC(=O)C1C2c3ccccc3OC1(C)N=c1sc(=Cc3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n12
• InChI: InChI=1S/C27H20ClFN2O6S/c1-27-22(25(33)34-2)23(17-5-3-4-6-20(17)37-27)31-24(32)21(38-26(31)30-27)12-15-7-8-16(36-15)13-35-14-9-10-19(29)18(28)11-14/h3-12,22-23H,13H2,1-2H3
• InChIKey: VUKBPMJEXAPCRZ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 4773103) is methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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=c1sc(=Cc3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n12.

What is the InChIKey of methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 VUKBPMJEXAPCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN2O6S/c1-27-22(25(33)34-2)23(17-5-3-4-6-20(17)37-27)31-24(32)21(38-26(31)30-27)12-15-7-8-16(36-15)13-35-14-9-10-19(29)18(28)11-14/h3-12,22-23H,13H2,1-2H3.

What are the key properties of methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 554.98 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 4773103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).