(1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate

C95H74F6N14O21S3 — CID 159186311

About (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate

(1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate (PubChem CID 159186311) has the molecular formula C95H74F6N14O21S3 and a molecular weight of 1957.90 g/mol. Its IUPAC name is (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate.

Molecular Properties

• Compound Name: (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate
• PubChem CID: 159186311
• Molecular Formula: C95H74F6N14O21S3
• Molecular Weight: 1957.90 g/mol
• Exact Mass: 1956.42
• IUPAC Name: (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate
• SMILES: CC(=O)N1CC(OC(=O)Oc2c3n(ccc2=O)N(C2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)C2COCCN2C3=O)C1.CC(=O)N1CC(OC(=O)Oc2c3n(ccc2=O)N([C@@H]2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)C1.O=C(Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O)O[C@H]1CCOC1
• InChI: InChI=1S/2C32H25F2N5O7S.C31H24F2N4O7S/c2*1-16(40)36-12-17(13-36)45-32(43)46-29-22(41)8-9-38-28(29)31(42)37-10-11-44-14-23(37)39(38)27-18-4-2-3-5-19(18)30-26(35-15-47-30)24-20(27)6-7-21(33)25(24)34;32-20-6-5-19-23(24(20)33)25-29(45-15-34-25)18-4-2-1-3-17(18)26(19)37-22-14-42-12-10-35(22)30(39)27-28(21(38)7-9-36(27)37)44-31(40)43-16-8-11-41-13-16/h2*2-9,15,17,23,27H,10-14H2,1H3;1-7,9,15-16,22,26H,8,10-14H2/t23-,27-;;16-,22+,26+/m1.0/s1
• InChIKey: KNNNLFYFDBRBQL-WDLVTHTQSA-N
• XLogP: 11.11
• TPSA: 359.45 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 9
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.90
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate?

The IUPAC name of (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate (CID 159186311) is (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate.

What is the SMILES notation for (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate?

The canonical SMILES for (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate is CC(=O)N1CC(OC(=O)Oc2c3n(ccc2=O)N(C2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)C2COCCN2C3=O)C1.CC(=O)N1CC(OC(=O)Oc2c3n(ccc2=O)N([C@@H]2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)C1.O=C(Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O)O[C@H]1CCOC1.

What is the InChIKey of (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate?

The InChIKey is KNNNLFYFDBRBQL-WDLVTHTQSA-N. The full InChI is InChI=1S/2C32H25F2N5O7S.C31H24F2N4O7S/c2*1-16(40)36-12-17(13-36)45-32(43)46-29-22(41)8-9-38-28(29)31(42)37-10-11-44-14-23(37)39(38)27-18-4-2-3-5-19(18)30-26(35-15-47-30)24-20(27)6-7-21(33)25(24)34;32-20-6-5-19-23(24(20)33)25-29(45-15-34-25)18-4-2-1-3-17(18)26(19)37-22-14-42-12-10-35(22)30(39)27-28(21(38)7-9-36(27)37)44-31(40)43-16-8-11-41-13-16/h2*2-9,15,17,23,27H,10-14H2,1H3;1-7,9,15-16,22,26H,8,10-14H2/t23-,27-;;16-,22+,26+/m1.0/s1.

What are the key properties of (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate?

(1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate has a molecular weight of 1957.90 g/mol, XLogP of 11.11, 9 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetylazetidin-3-yl) [2-(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] carbonate;(1-acetylazetidin-3-yl) [(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] 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] [(3S)-oxolan-3-yl] carbonate is sourced from PubChem (CID 159186311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).