[(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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate

C30H27FN4O5S — CID 155015793

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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate

[(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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate (PubChem CID 155015793) has the molecular formula C30H27FN4O5S and a molecular weight of 574.63 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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate.

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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate
• PubChem CID: 155015793
• Molecular Formula: C30H27FN4O5S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.17
• 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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OC1=C2C(=O)N3CCOC[C@H]3N(C3c4ccc(F)cc4-c4ccsc4-c4ccccc43)N2C=CC1O
• InChI: InChI=1S/C30H27FN4O5S/c1-32(2)30(38)40-27-23(36)9-11-34-26(27)29(37)33-12-13-39-16-24(33)35(34)25-18-5-3-4-6-20(18)28-21(10-14-41-28)22-15-17(31)7-8-19(22)25/h3-11,14-15,23-25,36H,12-13,16H2,1-2H3/t23?,24-,25?/m1/s1
• InChIKey: FWNUEFNKYPKPAS-OADZCNSWSA-N
• XLogP: 4.14
• TPSA: 85.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate?

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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate (CID 155015793) 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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate.

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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate?

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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate is CN(C)C(=O)OC1=C2C(=O)N3CCOC[C@H]3N(C3c4ccc(F)cc4-c4ccsc4-c4ccccc43)N2C=CC1O.

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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate?

The InChIKey is FWNUEFNKYPKPAS-OADZCNSWSA-N. The full InChI is InChI=1S/C30H27FN4O5S/c1-32(2)30(38)40-27-23(36)9-11-34-26(27)29(37)33-12-13-39-16-24(33)35(34)25-18-5-3-4-6-20(18)28-21(10-14-41-28)22-15-17(31)7-8-19(22)25/h3-11,14-15,23-25,36H,12-13,16H2,1-2H3/t23?,24-,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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate?

[(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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate has a molecular weight of 574.63 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 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)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 155015793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).