(3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C41H31F2N3O4S — CID 155683809

About (3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155683809) has the molecular formula C41H31F2N3O4S and a molecular weight of 699.78 g/mol. Its IUPAC name is (3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: (3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 155683809
• Molecular Formula: C41H31F2N3O4S
• Molecular Weight: 699.78 g/mol
• Exact Mass: 699.20
• IUPAC Name: (3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: O=C1c2c(OCc3ccccc3)c(=O)ccn2N(C2c3ccccc3-c3sc(Cc4ccccc4)cc3-c3c2ccc(F)c3F)[C@@H]2COCCN12
• InChI: InChI=1S/C41H31F2N3O4S/c42-32-16-15-30-35(36(32)43)31-22-27(21-25-9-3-1-4-10-25)51-40(31)29-14-8-7-13-28(29)37(30)46-34-24-49-20-19-44(34)41(48)38-39(33(47)17-18-45(38)46)50-23-26-11-5-2-6-12-26/h1-18,22,34,37H,19-21,23-24H2/t34-,37?/m1/s1
• InChIKey: UNPXENALYFWBCF-UPWULBAVSA-N
• XLogP: 7.54
• TPSA: 64.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.78
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155683809) is (3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

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

The canonical SMILES for (3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N(C2c3ccccc3-c3sc(Cc4ccccc4)cc3-c3c2ccc(F)c3F)[C@@H]2COCCN12.

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

The InChIKey is UNPXENALYFWBCF-UPWULBAVSA-N. The full InChI is InChI=1S/C41H31F2N3O4S/c42-32-16-15-30-35(36(32)43)31-22-27(21-25-9-3-1-4-10-25)51-40(31)29-14-8-7-13-28(29)37(30)46-34-24-49-20-19-44(34)41(48)38-39(33(47)17-18-45(38)46)50-23-26-11-5-2-6-12-26/h1-18,22,34,37H,19-21,23-24H2/t34-,37?/m1/s1.

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

(3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 699.78 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155683809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).