(1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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

C27H20ClFN2O5S — CID 98206740

About (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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

(1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 (PubChem CID 98206740) has the molecular formula C27H20ClFN2O5S and a molecular weight of 538.98 g/mol. Its IUPAC name is (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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.

Molecular Properties

• Compound Name: (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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
• PubChem CID: 98206740
• Molecular Formula: C27H20ClFN2O5S
• Molecular Weight: 538.98 g/mol
• Exact Mass: 538.08
• IUPAC Name: (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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
• SMILES: CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n12
• InChI: InChI=1S/C27H20ClFN2O5S/c1-14(32)23-24-18-5-3-4-6-21(18)36-27(23,2)30-26-31(24)25(33)22(37-26)12-16-7-8-17(35-16)13-34-15-9-10-20(29)19(28)11-15/h3-12,23-24H,13H2,1-2H3/b22-12+/t23-,24-,27+/m1/s1
• InChIKey: PXTMYRMRHDXLML-SCJXJACQSA-N
• XLogP: 4.24
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.98
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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?

The IUPAC name of (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 98206740) is (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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.

What is the SMILES notation for (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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?

The canonical SMILES for (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 is CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n12.

What is the InChIKey of (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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?

The InChIKey is PXTMYRMRHDXLML-SCJXJACQSA-N. The full InChI is InChI=1S/C27H20ClFN2O5S/c1-14(32)23-24-18-5-3-4-6-21(18)36-27(23,2)30-26-31(24)25(33)22(37-26)12-16-7-8-17(35-16)13-34-15-9-10-20(29)19(28)11-15/h3-12,23-24H,13H2,1-2H3/b22-12+/t23-,24-,27+/m1/s1.

What are the key properties of (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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?

(1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 has a molecular weight of 538.98 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 is sourced from PubChem (CID 98206740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).