[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate

C31H26F2N4O7S — CID 138482077

About [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate

[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate (PubChem CID 138482077) has the molecular formula C31H26F2N4O7S and a molecular weight of 636.63 g/mol. Its IUPAC name is [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate.

Molecular Properties

• Compound Name: [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate
• PubChem CID: 138482077
• Molecular Formula: C31H26F2N4O7S
• Molecular Weight: 636.63 g/mol
• Exact Mass: 636.15
• IUPAC Name: [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate
• SMILES: COC[C@@H](C)OC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C31H26F2N4O7S/c1-16(13-41-2)43-31(40)44-28-21(38)9-10-36-27(28)30(39)35-11-12-42-14-22(35)37(36)26-17-5-3-4-6-18(17)29-25(34-15-45-29)23-19(26)7-8-20(32)24(23)33/h3-10,15-16,22,26H,11-14H2,1-2H3/t16-,22-,26-/m1/s1
• InChIKey: HWKPFUYIXAWMGN-DPJCOKGPSA-N
• XLogP: 4.32
• TPSA: 112.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate?

The IUPAC name of [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate (CID 138482077) is [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate.

What is the SMILES notation for [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate?

The canonical SMILES for [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate is COC[C@@H](C)OC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.

What is the InChIKey of [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate?

The InChIKey is HWKPFUYIXAWMGN-DPJCOKGPSA-N. The full InChI is InChI=1S/C31H26F2N4O7S/c1-16(13-41-2)43-31(40)44-28-21(38)9-10-36-27(28)30(39)35-11-12-42-14-22(35)37(36)26-17-5-3-4-6-18(17)29-25(34-15-45-29)23-19(26)7-8-20(32)24(23)33/h3-10,15-16,22,26H,11-14H2,1-2H3/t16-,22-,26-/m1/s1.

What are the key properties of [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate?

[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate has a molecular weight of 636.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[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] [(2R)-1-methoxypropan-2-yl] carbonate is sourced from PubChem (CID 138482077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).