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

C37H46ClF2N3O6S — CID 146595511

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

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one (PubChem CID 146595511) has the molecular formula C37H46ClF2N3O6S and a molecular weight of 734.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
• PubChem CID: 146595511
• Molecular Formula: C37H46ClF2N3O6S
• Molecular Weight: 734.31 g/mol
• Exact Mass: 733.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
• SMILES: CO[C@H]1/C=C\C[C@H](C)[C@@H](OCCN2CC(F)(F)C2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C37H46ClF2N3O6S/c1-24-5-3-7-32(47-2)29-11-8-26(29)19-43-20-36(14-4-6-25-17-27(38)9-12-30(25)36)23-49-33-13-10-28(18-31(33)43)50(45,46)41-35(44)34(24)48-16-15-42-21-37(39,40)22-42/h3,7,9-10,12-13,17-18,24,26,29,32,34H,4-6,8,11,14-16,19-23H2,1-2H3,(H,41,44)/b7-3-/t24-,26-,29+,32-,34+,36-/m0/s1
• InChIKey: MDWJXIPNZWRKNH-WFJPVRLHSA-N
• XLogP: 5.59
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.31
LogP ≤ 5	5.59
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 (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one (CID 146595511) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one.

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

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one is CO[C@H]1/C=C\C[C@H](C)[C@@H](OCCN2CC(F)(F)C2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

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

The InChIKey is MDWJXIPNZWRKNH-WFJPVRLHSA-N. The full InChI is InChI=1S/C37H46ClF2N3O6S/c1-24-5-3-7-32(47-2)29-11-8-26(29)19-43-20-36(14-4-6-25-17-27(38)9-12-30(25)36)23-49-33-13-10-28(18-31(33)43)50(45,46)41-35(44)34(24)48-16-15-42-21-37(39,40)22-42/h3,7,9-10,12-13,17-18,24,26,29,32,34H,4-6,8,11,14-16,19-23H2,1-2H3,(H,41,44)/b7-3-/t24-,26-,29+,32-,34+,36-/m0/s1.

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

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one has a molecular weight of 734.31 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one is sourced from PubChem (CID 146595511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).