[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate

C35H40ClF2N3O7S — CID 146545417

About [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate

[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate (PubChem CID 146545417) has the molecular formula C35H40ClF2N3O7S and a molecular weight of 720.24 g/mol. Its IUPAC name is [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate
• PubChem CID: 146545417
• Molecular Formula: C35H40ClF2N3O7S
• Molecular Weight: 720.24 g/mol
• Exact Mass: 719.22
• IUPAC Name: [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate
• SMILES: CC1(C)OC/C=C/[C@H](OC(=O)N2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O
• InChI: InChI=1S/C35H40ClF2N3O7S/c1-33(2)31(42)39-49(44,45)25-9-12-30-28(16-25)40(18-34(21-46-30)13-3-5-22-15-24(36)8-11-27(22)34)17-23-7-10-26(23)29(6-4-14-47-33)48-32(43)41-19-35(37,38)20-41/h4,6,8-9,11-12,15-16,23,26,29H,3,5,7,10,13-14,17-21H2,1-2H3,(H,39,42)/b6-4+/t23-,26+,29-,34-/m0/s1
• InChIKey: QGBHJCTXZNPQNJ-CYHAAIGPSA-N
• XLogP: 5.47
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.24
LogP ≤ 5	5.47
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-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate?

The IUPAC name of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate (CID 146545417) is [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate.

What is the SMILES notation for [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate?

The canonical SMILES for [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate is CC1(C)OC/C=C/[C@H](OC(=O)N2CC(F)(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-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate?

The InChIKey is QGBHJCTXZNPQNJ-CYHAAIGPSA-N. The full InChI is InChI=1S/C35H40ClF2N3O7S/c1-33(2)31(42)39-49(44,45)25-9-12-30-28(16-25)40(18-34(21-46-30)13-3-5-22-15-24(36)8-11-27(22)34)17-23-7-10-26(23)29(6-4-14-47-33)48-32(43)41-19-35(37,38)20-41/h4,6,8-9,11-12,15-16,23,26,29H,3,5,7,10,13-14,17-21H2,1-2H3,(H,39,42)/b6-4+/t23-,26+,29-,34-/m0/s1.

What are the key properties of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate?

[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate has a molecular weight of 720.24 g/mol, XLogP of 5.47, 1 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-12,12-dimethyl-13,15,15-trioxospiro[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]-7-yl] 3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 146545417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).