4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C30H26ClF2N3O4 — CID 129138457

IUPAC4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCC34CC4(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H26ClF2N3O4/c1-39-26-24-21(13-22(31)35-26)40-30(19-9-7-17(14-34)8-10-19)23(18-5-3-2-4-6-18)20(25(37)29(24,30)38)15-36-12-11-27(36)16-28(27,32)33/h2-10,13,20,23,25,37-38H,11-12,15-16H2,1H3/t20-,23-,25-,27?,29+,30+/m1/s1
InChIKeyRAGVHRBHBXCZGZ-GOMAOVADSA-N
MW566.00 g/mol
LogP4.35
Rot. Bonds5

About 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138457) has the molecular formula C30H26ClF2N3O4 and a molecular weight of 566.00 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138457
Molecular FormulaC30H26ClF2N3O4
Molecular Weight566.00 g/mol
Exact Mass565.16
IUPAC Name4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCC34CC4(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H26ClF2N3O4/c1-39-26-24-21(13-22(31)35-26)40-30(19-9-7-17(14-34)8-10-19)23(18-5-3-2-4-6-18)20(25(37)29(24,30)38)15-36-12-11-27(36)16-28(27,32)33/h2-10,13,20,23,25,37-38H,11-12,15-16H2,1H3/t20-,23-,25-,27?,29+,30+/m1/s1
InChIKeyRAGVHRBHBXCZGZ-GOMAOVADSA-N
XLogP4.35
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.00
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138457) is 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCC34CC4(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is RAGVHRBHBXCZGZ-GOMAOVADSA-N. The full InChI is InChI=1S/C30H26ClF2N3O4/c1-39-26-24-21(13-22(31)35-26)40-30(19-9-7-17(14-34)8-10-19)23(18-5-3-2-4-6-18)20(25(37)29(24,30)38)15-36-12-11-27(36)16-28(27,32)33/h2-10,13,20,23,25,37-38H,11-12,15-16H2,1H3/t20-,23-,25-,27?,29+,30+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 566.00 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).