(3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one

C36H43ClFN3O7S — CID 146545217

About (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one

(3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one (PubChem CID 146545217) has the molecular formula C36H43ClFN3O7S and a molecular weight of 716.27 g/mol. Its IUPAC name is (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one.

Molecular Properties

• Compound Name: (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one
• PubChem CID: 146545217
• Molecular Formula: C36H43ClFN3O7S
• Molecular Weight: 716.27 g/mol
• Exact Mass: 715.25
• IUPAC Name: (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one
• SMILES: CC1(C)OC/C=C/[C@H](OCC(=O)N2CC(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O
• InChI: InChI=1S/C36H43ClFN3O7S/c1-35(2)34(43)39-49(44,45)27-9-12-32-30(16-27)41(21-36(22-47-32)13-3-5-23-15-25(37)8-11-29(23)36)17-24-7-10-28(24)31(6-4-14-48-35)46-20-33(42)40-18-26(38)19-40/h4,6,8-9,11-12,15-16,24,26,28,31H,3,5,7,10,13-14,17-22H2,1-2H3,(H,39,43)/b6-4+/t24-,28+,31-,36-/m0/s1
• InChIKey: DQDKRFQSZJUEMK-YQNQRVGZSA-N
• XLogP: 4.57
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.27
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one?

The IUPAC name of (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one (CID 146545217) is (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one.

What is the SMILES notation for (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one?

The canonical SMILES for (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one is CC1(C)OC/C=C/[C@H](OCC(=O)N2CC(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O.

What is the InChIKey of (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one?

The InChIKey is DQDKRFQSZJUEMK-YQNQRVGZSA-N. The full InChI is InChI=1S/C36H43ClFN3O7S/c1-35(2)34(43)39-49(44,45)27-9-12-32-30(16-27)41(21-36(22-47-32)13-3-5-23-15-25(37)8-11-29(23)36)17-24-7-10-28(24)31(6-4-14-48-35)46-20-33(42)40-18-26(38)19-40/h4,6,8-9,11-12,15-16,24,26,28,31H,3,5,7,10,13-14,17-22H2,1-2H3,(H,39,43)/b6-4+/t24-,28+,31-,36-/m0/s1.

What are the key properties of (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one?

(3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one has a molecular weight of 716.27 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one is sourced from PubChem (CID 146545217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).