[(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate

C29H22FN3O5S — CID 138482295

About [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate

[(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate (PubChem CID 138482295) has the molecular formula C29H22FN3O5S and a molecular weight of 543.58 g/mol. Its IUPAC name is [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate.

Molecular Properties

• Compound Name: [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate
• PubChem CID: 138482295
• Molecular Formula: C29H22FN3O5S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.13
• IUPAC Name: [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate
• SMILES: CC(=O)Oc1c2n(ccc1=O)N(C1c3ccc(F)cc3-c3ccsc3-c3ccccc31)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C29H22FN3O5S/c1-16(34)38-27-23(35)8-10-32-26(27)29(36)31-11-12-37-15-24(31)33(32)25-18-4-2-3-5-20(18)28-21(9-13-39-28)22-14-17(30)6-7-19(22)25/h2-10,13-14,24-25H,11-12,15H2,1H3/t24-,25?/m1/s1
• InChIKey: WAPIXDCDTYHESO-IKOFQBKESA-N
• XLogP: 4.16
• TPSA: 81.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?

The IUPAC name of [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate (CID 138482295) is [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate.

What is the SMILES notation for [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?

The canonical SMILES for [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate is CC(=O)Oc1c2n(ccc1=O)N(C1c3ccc(F)cc3-c3ccsc3-c3ccccc31)[C@@H]1COCCN1C2=O.

What is the InChIKey of [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?

The InChIKey is WAPIXDCDTYHESO-IKOFQBKESA-N. The full InChI is InChI=1S/C29H22FN3O5S/c1-16(34)38-27-23(35)8-10-32-26(27)29(36)31-11-12-37-15-24(31)33(32)25-18-4-2-3-5-20(18)28-21(9-13-39-28)22-14-17(30)6-7-19(22)25/h2-10,13-14,24-25H,11-12,15H2,1H3/t24-,25?/m1/s1.

What are the key properties of [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?

[(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate has a molecular weight of 543.58 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate is sourced from PubChem (CID 138482295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).