bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

C117H150Cl3F6N9O18S3 — CID 159783038

About bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 159783038) has the molecular formula C117H150Cl3F6N9O18S3 and a molecular weight of 2287.08 g/mol. Its IUPAC name is bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 159783038
• Molecular Formula: C117H150Cl3F6N9O18S3
• Molecular Weight: 2287.08 g/mol
• Exact Mass: 2283.92
• IUPAC Name: bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• SMILES: C[C@@H]1[C@@H](C)CCC[C@@H](C2OCC(N3CC(F)(F)C3)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N3CC(F)(F)C3)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N3CC(F)(F)C3)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/3C39H50ClF2N3O6S/c3*1-24-5-3-7-32(37-49-18-30(19-50-37)45-21-39(41,42)22-45)31-11-8-28(31)17-44-20-38(14-4-6-26-15-29(40)10-12-33(26)38)23-51-35-13-9-27(16-34(35)44)36(46)43-52(47,48)25(24)2/h3*9-10,12-13,15-16,24-25,28,30-32,37H,3-8,11,14,17-23H2,1-2H3,(H,43,46)/t24-,25+,28-,30?,31+,32+,37?,38-;2*24-,25+,28-,30?,31+,32-,37?,38-/m000/s1
• InChIKey: NHPJSCNKZMAFGS-FTGNLXNWSA-N
• XLogP: 19.25
• TPSA: 292.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2287.08
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (CID 159783038) is bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

What is the SMILES notation for bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The canonical SMILES for bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is C[C@@H]1[C@@H](C)CCC[C@@H](C2OCC(N3CC(F)(F)C3)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N3CC(F)(F)C3)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@H](C2OCC(N3CC(F)(F)C3)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The InChIKey is NHPJSCNKZMAFGS-FTGNLXNWSA-N. The full InChI is InChI=1S/3C39H50ClF2N3O6S/c3*1-24-5-3-7-32(37-49-18-30(19-50-37)45-21-39(41,42)22-45)31-11-8-28(31)17-44-20-38(14-4-6-26-15-29(40)10-12-33(26)38)23-51-35-13-9-27(16-34(35)44)36(46)43-52(47,48)25(24)2/h3*9-10,12-13,15-16,24-25,28,30-32,37H,3-8,11,14,17-23H2,1-2H3,(H,43,46)/t24-,25+,28-,30?,31+,32+,37?,38-;2*24-,25+,28-,30?,31+,32-,37?,38-/m000/s1.

What are the key properties of bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one has a molecular weight of 2287.08 g/mol, XLogP of 19.25, 6 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 159783038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).